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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:10 UTC
Update Date2023-02-21 17:22:57 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 has been detected, but not quantified in, citrus. This could make 10-methylacridone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 10-Methylacridone.
Structure
Data?1677000177
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point199 - 200 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility37.75 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.00231661259
DarkChem[M-H]-146.7731661259
DeepCCS[M-2H]-172.30930932474
DeepCCS[M+Na]+146.76830932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.132859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.932859911
AllCCS[M-H]-148.432859911
AllCCS[M+Na-2H]-147.832859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
10-MethylacridoneCN1C2=CC=CC=C2C(=O)C2=CC=CC=C122851.4Standard polar33892256
10-MethylacridoneCN1C2=CC=CC=C2C(=O)C2=CC=CC=C122017.5Standard non polar33892256
10-MethylacridoneCN1C2=CC=CC=C2C(=O)C2=CC=CC=C122488.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 10-Methylacridone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-0960000000-4bccaf932e0e07077d9b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Methylacridone 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 - 10-Methylacridone 10V, Negative-QTOFsplash10-0a4i-0090000000-1351596cb53dc3547c612015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 20V, Negative-QTOFsplash10-0a4i-0090000000-2abad9b5b9114d84ec552015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 40V, Negative-QTOFsplash10-052f-1940000000-024b5a1f2fb72f77e7242015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 10V, Negative-QTOFsplash10-0a4i-0090000000-9f12ac38c8faae87e87f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 20V, Negative-QTOFsplash10-0a4i-0090000000-9f12ac38c8faae87e87f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 40V, Negative-QTOFsplash10-0a4i-0390000000-fb11d194eb7deea2fb642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 10V, Positive-QTOFsplash10-03di-0090000000-8cc4e9131b8005596fb12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 20V, Positive-QTOFsplash10-03di-0090000000-ad6dfbcd1d555fdba2602015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 40V, Positive-QTOFsplash10-0lyo-2920000000-260d77ef86d134b4cd622015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 10V, Positive-QTOFsplash10-03di-0090000000-c353998d16bfd154b10e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 20V, Positive-QTOFsplash10-03di-0090000000-c353998d16bfd154b10e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Methylacridone 40V, Positive-QTOFsplash10-0a6r-4950000000-0ffe448453543fa835a52021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB010989
KNApSAcK IDC00052396
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
MarkerDB IDNot Available
Good Scents IDrw1157071
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.. .