Showing metabocard for Cetoleic acid (BMDB0002884)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:01:55 UTC
Update Date2020-04-22 15:11:29 UTC
BMDB IDBMDB0002884
Secondary Accession Numbers
  • BMDB02884
Metabolite Identification
Common NameCetoleic acid
DescriptionCetoleic acid, also known as 22:1, N-11 cis or cetoleate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on Cetoleic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z)-11-Docosenoic acidChEBI
(Z)-Docos-11-enoic acidChEBI
22:1, N-11 cisChEBI
C22:1, N-11 cisChEBI
CetoleinsaeureChEBI
cis-11-Docosenoic acidChEBI
cis-Delta(11)-Docosenoic acidChEBI
cis-Docos-11-enoic acidChEBI
Docos-11C-enoic acidChEBI
Docos-11C-ensaeureChEBI
(Z)-11-DocosenoateGenerator
(Z)-Docos-11-enoateGenerator
cis-11-DocosenoateGenerator
cis-delta(11)-DocosenoateGenerator
cis-Δ(11)-docosenoateGenerator
cis-Δ(11)-docosenoic acidGenerator
cis-Docos-11-enoateGenerator
Docos-11C-enoateGenerator
CetoleateGenerator
(11Z)-Docos-11-enoateHMDB
(11Z)-Docos-11-enoic acidHMDB
11Z-DocosenoateHMDB
11Z-Docosenoic acidHMDB
cis-CetoleateHMDB
cis-Cetoleic acidHMDB
Cetoleic acid, (Z)-isomerHMDB
11-Docosenoic acidHMDB
Cetoleic acid, (e)-isomerHMDB
(11Z)-11-Docosenoic acidHMDB
FA(22:1(11Z))HMDB
FA(22:1n11)HMDB
Cetoleic acidMeSH
Chemical FormulaC22H42O2
Average Molecular Weight338.5677
Monoisotopic Molecular Weight338.318480588
IUPAC Name(11Z)-docos-11-enoic acid
Traditional Namecetoleic acid
CAS Registry Number1002-96-6
SMILES
CCCCCCCCCC\C=C/CCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-
InChI KeyKJDZDTDNIULJBE-QXMHVHEDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very long-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.97ALOGPS
logP8.56ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity105.81 m³·mol⁻¹ChemAxon
Polarizability45.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8690000000-81ccb0034d9fbf5f1224View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00c0-9561000000-5be3f8bb2000a8e33368View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0019000000-c22a658b75d35ea6e29bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ffx-5795000000-bd1aa50ad9a8a48c6ed4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-8980000000-b3b28a820db2bdd2e041View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0019000000-cfb3c7afc93ecf28f3daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ku-1039000000-c2dd9360fea23806c313View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9131000000-fbc3abdbc2044cc6b9a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-c73eab4fa862703f84a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-1009000000-7dabb6682d31f35b3fc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9021000000-db7287c4480b80bde609View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-2109000000-ae3d9e03c37915fd05d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9348000000-e7004c953c82e5e8ee10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-e971ca24b71f677c6546View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002884
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003004
KNApSAcK IDNot Available
Chemspider ID4445898
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID261
PubChem Compound5282771
PDB IDNot Available
ChEBI ID32428
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available