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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:09 UTC
Update Date2019-07-23 06:12:16 UTC
HMDB IDHMDB0032996
Secondary Accession Numbers
  • HMDB32996
Metabolite Identification
Common Name2-Undecyl-4(1H)-quinolinone
Description2-Undecyl-4(1H)-quinolinone, also known as 4-hydroxy-2-undecylquinoline, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. 2-Undecyl-4(1H)-quinolinone is a moderately basic compound (based on its pKa). Outside of the human body, 2-undecyl-4(1H)-quinolinone has been detected, but not quantified in, herbs and spices. This could make 2-undecyl-4(1H)-quinolinone a potential biomarker for the consumption of these foods.
Structure
Data?1563862336
Synonyms
ValueSource
4-Hydroxy-2-undecylquinolineHMDB
2-Undecyl-4(1H)-quinoloneHMDB
Chemical FormulaC20H29NO
Average Molecular Weight299.4504
Monoisotopic Molecular Weight299.224914555
IUPAC Name2-undecyl-1,4-dihydroquinolin-4-one
Traditional Name2-undecyl-1H-quinolin-4-one
CAS Registry Number56183-46-1
SMILES
CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
InChI Identifier
InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h11-12,14-16H,2-10,13H2,1H3,(H,21,22)
InChI KeyKKSIGOUTTVXAKQ-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:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point130 - 132 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00054 g/LALOGPS
logP6.75ALOGPS
logP6.68ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)11.39ChemAxon
pKa (Strongest Basic)1.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity96.77 m³·mol⁻¹ChemAxon
Polarizability38.08 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, Positivesplash10-0abi-9540000000-412db63eaf04e54a8964Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0udi-0859000000-0a83404097a3e01eb158Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0udi-0859000000-0a83404097a3e01eb158Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0029000000-cd214bdef1eeb91f1cadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-9755000000-5ec368989f42e71c315fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9500000000-f2b9a5b60100a76d4d49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-908f147e202c517801e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-beecad72e42a3eeb9e22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3960000000-7340251149261ce13df4Spectrum
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 IDFDB010985
KNApSAcK IDNot Available
Chemspider ID8238884
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10063343
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.. .