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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:08 UTC
Update Date2022-03-07 02:53:33 UTC
HMDB IDHMDB0032995
Secondary Accession Numbers
  • HMDB32995
Metabolite Identification
Common Name2-Undecyl-4(1H)-quinolinone N-oxide
Description2-Undecyl-4(1H)-quinolinone N-oxide 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 N-oxide has been detected, but not quantified in, herbs and spices. This could make 2-undecyl-4(1H)-quinolinone N-oxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Undecyl-4(1H)-quinolinone N-oxide.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H28NO2
Average Molecular Weight314.4418
Monoisotopic Molecular Weight314.212004145
IUPAC Name1,4-dioxo-2-undecyl-1,4-dihydro-1λ⁵-quinolin-1-yl
Traditional Name1,4-dioxo-2-undecyl-1H-1λ⁵-quinolin-1-yl
CAS Registry Number2503-86-8
SMILES
CCCCCCCCCCCC1=CC(=O)C2=C(C=CC=C2)[N]1=O
InChI Identifier
InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21(17)23/h11-12,14-16,21H,2-10,13H2,1H3
InChI KeyPVFSIEJKJIGBCQ-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
  • Aryl ketone
  • Benzenoid
  • Ketone
  • Disubstituted n-oxide
  • N-oxide
  • Azacycle
  • Organic nitrogen compound
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • 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 Point148.5 - 149.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB010984
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163157839
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.. .