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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:23 UTC
Update Date2022-03-07 02:52:35 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. Based on a literature review very few articles have been published on 1-Methyl-2-nonyl-4(1H)-quinolinone.
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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point71 - 75 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+170.68231661259
DarkChem[M-H]-172.43331661259
DeepCCS[M+H]+174.32630932474
DeepCCS[M-H]-171.33730932474
DeepCCS[M-2H]-205.85930932474
DeepCCS[M+Na]+182.14630932474
AllCCS[M+H]+175.032859911
AllCCS[M+H-H2O]+171.632859911
AllCCS[M+NH4]+178.232859911
AllCCS[M+Na]+179.132859911
AllCCS[M-H]-181.432859911
AllCCS[M+Na-2H]-182.232859911
AllCCS[M+HCOO]-183.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methyl-2-nonyl-4(1H)-quinolinoneCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C3331.0Standard polar33892256
1-Methyl-2-nonyl-4(1H)-quinolinoneCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C2320.7Standard non polar33892256
1-Methyl-2-nonyl-4(1H)-quinolinoneCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C2627.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-9240000000-f64092e211cb4c320c902017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone , positive-QTOFsplash10-0079-0960000000-bb30f5fec0e06d3be2b92017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 10V, Positive-QTOFsplash10-000i-0090000000-3362dc42c1d4760356f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 20V, Positive-QTOFsplash10-000i-6190000000-f41d4f01c61725bd08722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 40V, Positive-QTOFsplash10-052f-9110000000-d248cc9cbdda8339aad02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 10V, Negative-QTOFsplash10-001i-0090000000-5a77e75958a3bae75b862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 20V, Negative-QTOFsplash10-001i-0090000000-29034a5bc81bcacb1e7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 40V, Negative-QTOFsplash10-0aou-4890000000-cf197db4edbc90e761002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 10V, Positive-QTOFsplash10-000i-0090000000-9fe001874e9dfa5ec0662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 20V, Positive-QTOFsplash10-0079-0690000000-5cd017b6b9e60ee40cb92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 40V, Positive-QTOFsplash10-0a59-9510000000-6cdf4aefb08156bbc5132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 10V, Negative-QTOFsplash10-001i-0090000000-c2113612e96dcf956da52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 20V, Negative-QTOFsplash10-001i-0090000000-f0dd4e22993e27dc89f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 40V, Negative-QTOFsplash10-074i-0940000000-7d2bff48d9c23041cc1f2021-09-22Wishart 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 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
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.. .