Survey with prize
Back to Compounds

Showing Compound Cetoleic acid (FDB003005)

Record Information
Version1.0
Creation date2010-04-08 22:05:37 UTC
Update date2020-04-21 18:03:00 UTC
Primary IDFDB003005
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCetoleic acid
DescriptionCatelaidic acid, also known as catelaidate, 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. Catelaidic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number1002-96-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
CatelaidateGenerator
Cetoleic acidMeSH, HMDB
Cetoleic acid, (e)-isomerMeSH, HMDB
(11E)-11-Docosenoic acidHMDB
(E)-11-Docosenoic acidHMDB
Cetelaidic acidHMDB
FA(22:1(11E))HMDB
FA(22:1n11)HMDB
trans-Docos-11-enoic acidHMDB
(11Z)-docos-11-enoatebiospider
(11Z)-docos-11-enoic acidbiospider
(Z)-11-docosenoatebiospider
(Z)-11-docosenoic acidbiospider
(Z)-docos-11-enoatebiospider
(Z)-docos-11-enoic acidbiospider
11-Docosenoic acid, (Z)-biospider
11Z-docosenoatebiospider
11Z-docosenoic acidbiospider
22:1, N-11 cisChEBI
C22:1, N-11 cisChEBI
Cetoleatebiospider
CetoleinsaeureChEBI
cis-11-docosenoatebiospider
cis-11-docosenoic acidbiospider
Cis-cetoleatebiospider
Cis-cetoleic acidbiospider
cis-Delta(11)-docosenoatebiospider
cis-Delta(11)-docosenoic acidbiospider
cis-Docos-11-enoateGenerator
cis-Docos-11-enoic acidChEBI
cis-δ(11)-docosenoateGenerator
cis-δ(11)-docosenoic acidGenerator
Docos-11c-enoateGenerator
Docos-11c-enoic acidChEBI
Docos-11c-ensaeureChEBI
Predicted Properties
PropertyValueSource
Water Solubility2.3e-05 g/LALOGPS
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
Polarizability46.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC22H42O2
IUPAC name(11E)-docos-11-enoic acid
InChI IdentifierInChI=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-VAWYXSNFSA-N
Isomeric SMILESCCCCCCCCCC\C=C\CCCCCCCCCC(O)=O
Average Molecular Weight338.5677
Monoisotopic Molecular Weight338.318480588
Classification
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 78.05%; H 12.50%; O 9.45%DFC
Melting PointMp 33-33.7°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8690000000-81ccb0034d9fbf5f1224JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00c0-9561000000-5be3f8bb2000a8e33368JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0129000000-f4d560d4cbe7462c00e7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-5693000000-e8fbfbcc1a3b7b37f5e9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-8980000000-07eaf4cc8cd4d6ae3771JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0019000000-f4a5295de0cfb53d540cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-1059000000-f5e59203a23c1a028049JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9130000000-3b70bed670acb0490853JSpectraViewer
ChemSpider ID4445898
ChEMBL IDCHEMBL3103072
KEGG Compound IDNot Available
Pubchem Compound ID5282771
Pubchem Substance IDNot Available
ChEBI ID32428
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02884
CRC / DFC (Dictionary of Food Compounds) IDCPX00-F:CPX02-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).