Catelaidic acid (CHEM025022)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:05:11 UTC
Update Date2016-11-09 01:18:00 UTC
Accession NumberCHEM025022
Identification
Common NameCatelaidic acid
ClassSmall Molecule
DescriptionA docosenoic acid having a cis-double bond at position 11.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical 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 Mass338.568 g/mol
Monoisotopic Mass338.318 g/mol
CAS Registry Number62600-37-7
IUPAC Name(11Z)-docos-11-enoic acid
Traditional Namecetoleic acid
SMILESCCCCCCCCCC\C=C\CCCCCCCCCC(O)=O
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
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Polarizability45.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8690000000-81ccb0034d9fbf5f1224Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00c0-9561000000-5be3f8bb2000a8e33368Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0019000000-c22a658b75d35ea6e29bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ffx-5795000000-bd1aa50ad9a8a48c6ed4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-8980000000-b3b28a820db2bdd2e041Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0019000000-cfb3c7afc93ecf28f3daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ku-1039000000-c2dd9360fea23806c313Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9131000000-fbc3abdbc2044cc6b9a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-c73eab4fa862703f84a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-1009000000-7dabb6682d31f35b3fc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9021000000-db7287c4480b80bde609Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-2109000000-ae3d9e03c37915fd05d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9348000000-e7004c953c82e5e8ee10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-e971ca24b71f677c6546Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002884
FooDB IDFDB003004
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID261
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4445898
ChEBI ID32428
PubChem Compound ID5282771
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14282926
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16826508
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=410406
4. Loew FM, Schiefer B, Laxdal VA, Prasad K, Forsyth GW, Ackman RG, Olfert ED, Bell JM: Effects of plant and animal lipids rich in docosenoic acids on the myocardium of Cynomolgus monkeys. Nutr Metab. 1978;22(4):201-17.
5. Hagfors L, Nilsson I, Skoldstam L, Johansson G: Fat intake and composition of fatty acids in serum phospholipids in a randomized, controlled, Mediterranean dietary intervention study on patients with rheumatoid arthritis. Nutr Metab (Lond). 2005 Oct 10;2:26.
6. Schiefer B, Loew FM, Laxdal V, Prasad K, Forsyth G, Ackman RG, Olfert ED: Morphologic effects of dietary plant and animal lipids rich in docosenoic acids on heart and skeletal muscle of cynomolgus monkeys. Am J Pathol. 1978 Mar;90(3):551-64.