Record Information
Version1.0
Creation date2011-09-21 00:32:25 UTC
Update date2019-11-26 03:21:09 UTC
Primary IDFDB023614
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOleoylcarnitine
DescriptionOleoylcarnitine belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Oleoylcarnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number38677-66-6
Structure
Thumb
Synonyms
SynonymSource
(Z)-(+-)-3-Carboxy-N,N,N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-propanaminiumHMDB
Acylcarnitine C18:1HMDB
Oleoyl-L-carnitineHMDB
(Z)-(+-)-3-carboxy-N,N,N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminiumhmdb
Oleoylcarnitinehmdb
Predicted Properties
PropertyValueSource
Water Solubility6.7e-06 g/LALOGPS
logP1.73ALOGPS
logP2.89ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity147.33 m³·mol⁻¹ChemAxon
Polarizability52.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC25H47NO4
IUPAC name(4S)-4-[(9Z)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate
InChI IdentifierInChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m0/s1
InChI KeyASTZXVSQSSBFOS-FRHQNKJESA-N
Isomeric SMILESCCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O
Average Molecular Weight425.645
Monoisotopic Molecular Weight425.350508997
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSOleoylcarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-5951000000-6e8e16fabf8f3c7e2e40Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-057i-1226900000-34663a798efde2dde952Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2930000000-a1832592859ce3bb0247Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8980000000-228bbf64c40cb1ace23bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0229-0051900000-e6f8a184cb6229d34755Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-0093100000-5042980ac78aca537486Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01px-5090000000-225409cb36492147124eSpectrum
NMRNot Available
ChemSpider ID30776566
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53477789
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB05065
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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