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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:23 UTC
Update Date2019-07-23 06:06:37 UTC
HMDB IDHMDB0030519
Secondary Accession Numbers
  • HMDB30519
Metabolite Identification
Common Name1-Methyl-2-nonyl-4(1H)-quinolinone
Description1-Methyl-2-nonyl-4(1H)-quinolinone belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. 1-Methyl-2-nonyl-4(1H)-quinolinone is a moderately basic compound (based on its pKa). Outside of the human body, 1-Methyl-2-nonyl-4(1H)-quinolinone has been detected, but not quantified in, herbs and spices. This could make 1-methyl-2-nonyl-4(1H)-quinolinone a potential biomarker for the consumption of these foods.
Structure
Data?1563861997
SynonymsNot Available
Chemical FormulaC19H27NO
Average Molecular Weight285.4238
Monoisotopic Molecular Weight285.209264491
IUPAC Name1-methyl-2-nonyl-1,4-dihydroquinolin-4-one
Traditional Name1-methyl-2-nonylquinolin-4-one
CAS Registry Number68353-24-2
SMILES
CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
InChI Identifier
InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3
InChI KeyXIGBBPQAXHSVSN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point71 - 75 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP5.15ALOGPS
logP5.62ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)16.92ChemAxon
pKa (Strongest Basic)2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity91.8 m³·mol⁻¹ChemAxon
Polarizability35.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-9240000000-f64092e211cb4c320c90Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0079-0960000000-bb30f5fec0e06d3be2b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-3362dc42c1d4760356f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6190000000-f41d4f01c61725bd0872Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9110000000-d248cc9cbdda8339aad0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-5a77e75958a3bae75b86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-29034a5bc81bcacb1e7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-4890000000-cf197db4edbc90e76100Spectrum
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 IDFDB002391
KNApSAcK IDNot Available
Chemspider ID10379616
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13967189
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.. .