2-octyl-4-quinolone (PAMDB120675)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120675
Identification
Name: 2-octyl-4-quinolone
Description:Pseudomonas aeruginosa alkyl-quinolones (AQs) are small molecule metabolites produced by Pseudomonas aeruginosa . Pseudomonas aeruginosa produces over 55 AQ species, many of which have unknown biological functions. AQ production in Pseudomonas aeruginosa is dependent on the activity of the gene pqsA, which converts anthranilate to anthraniloyl-CoA. Production of the resulting AQs is mediated by the activity of enzymes encoded by the pqs operon.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:2-octylquinolin-4-ol
Chemical Formula: C17H23NO
Average Molecular Weight: 257.3706
Monoisotopic Molecular Weight: 257.178
InChI Key: YODYNZHLZUOZLK-UHFFFAOYSA-N
InChI:InChI=1S/C17H23NO/c1-2-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18-14/h8-9,11-13H,2-7,10H2,1H3,(H,18,19)
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:OC1=CC(CCCCCCCC)=NC2=C1C=CC=C2
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as hydroxyquinolones. These are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Quinolines and derivatives
Sub ClassQuinolones and derivatives
Direct Parent Hydroxyquinolones
Alternative Parents
Substituents
  • Hydroxyquinolone
  • Dihydroquinolone
  • Hydroxyquinoline
  • Dihydroquinoline
  • Hydroxypyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • quinolone (CHEBI:29472)
  • a tautomer (CPD-12838)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Boiling Point 773.52 [K]ChemDraw
Melting Point 535.75 [K}ChemDraw
Critical Temp 856.77 [K]ChemDraw
Critical Pres 21.86 [Bar]ChemDraw
Critical Vol 866.5 [cm3/mol]ChemDraw
Gibbs Energy 224.12 [kJ/mol]ChemDraw
Log P 5.42ChemDraw
MR 78.91 [cm3/mol]ChemDraw
Heat of Form -122.6 [kJ/mol]ChemDraw
tPSA 32.59ChemDraw
CLogP 5.564ChemDraw
CMR 8.029ChemDraw
Biological Properties
Cellular Locations: `
Reactions:Not Available
Pathways: Not Available
Spectra
Spectra: Not Available
References
References:
  • Lepine F, Milot S, Deziel E, He J, Rahme LG. Electrospray/Mass Spectrometric Identification and Analysis of 4-Hydroxy-2-Alkylquinolines (HAQs) Produced by Pseudomonas aeruginosa . Appl Microbiol Biotechnol. 2010; 86(5):1323-36. Pubmed: 15144975
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links: Not Available