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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:10 UTC
Update Date2019-07-23 06:12:17 UTC
HMDB IDHMDB0033000
Secondary Accession Numbers
  • HMDB33000
Metabolite Identification
Common Name10-Methylacridone
Description10-Methylacridone belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. 10-Methylacridone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 10-Methylacridone has been detected, but not quantified in, citrus. This could make 10-methylacridone a potential biomarker for the consumption of these foods.
Structure
Data?1563862337
Synonyms
ValueSource
10-Methyl-9(10H)-acridinoneHMDB
10-Methyl-9(10H)-acridinone, 9ciHMDB
10-Methyl-9(10H)-acridoneHMDB
10-Methyl-9-acridanoneHMDB
10-Methyl-9-acridanone, 8ciHMDB
10-Methylacridin-9(10H)-oneHMDB
10-MethylacridonHMDB
9(10H)-Acridinone, 10-methyl- (9ci)HMDB
9-Acridanone, 10-methyl- (8ci)HMDB
N-Methyl-9-acridoneHMDB
N-Methyl-acridoneHMDB
N-MethylacridoneHMDB
Chemical FormulaC14H11NO
Average Molecular Weight209.2432
Monoisotopic Molecular Weight209.084063979
IUPAC Name10-methyl-9,10-dihydroacridin-9-one
Traditional Name10-methylacridin-9-one
CAS Registry Number719-54-0
SMILES
CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C14H11NO/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15/h2-9H,1H3
InChI KeyXUVKSPPGPPFPQN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridones
Alternative Parents
Substituents
  • Acridone
  • Dihydroquinolone
  • Dihydroquinoline
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point199 - 200 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP2.92ALOGPS
logP3.12ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)0.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.96 m³·mol⁻¹ChemAxon
Polarizability22.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-0960000000-4bccaf932e0e07077d9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-8cc4e9131b8005596fb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-ad6dfbcd1d555fdba260Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lyo-2920000000-260d77ef86d134b4cd62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-1351596cb53dc3547c61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-2abad9b5b9114d84ec55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-1940000000-024b5a1f2fb72f77e724Spectrum
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 IDFDB010989
KNApSAcK IDNot Available
Chemspider ID62950
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69751
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .