Showing metabocard for Dodecenoylcarnitine (LMDB01008)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-06 05:39:15 UTC
Update Date2020-03-11 21:24:52 UTC
LmdbLMDB01008
Secondary Accession NumbersNone
Metabolite Identification
Common NameDodecenoylcarnitine
Descriptiontrans-2-Dodecenoylcarnitine belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. trans-2-Dodecenoylcarnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dodecenoyl-L-carnitineHMDB
(4S)-4-(Dodec-2-enoyloxy)-4-(trimethylazaniumyl)butanoic acidGenerator
Chemical FormulaC19H35NO4
Average Molecular Weight341.4855
Monoisotopic Molecular Weight341.256608613
IUPAC Name(4S)-4-(dodec-2-enoyloxy)-4-(trimethylazaniumyl)butanoate
Traditional Name(4S)-4-(dodec-2-enoyloxy)-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC=CC(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C
InChI Identifier
InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h13-14,17H,5-12,15-16H2,1-4H3/t17-/m0/s1
InChI KeyJEOZLTJHDSKQIT-KRWDZBQOSA-N
Chemical Taxonomy
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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.16ALOGPS
logP0.81ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)4.13ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity119.7 m³·mol⁻¹ChemAxon
Polarizability40.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-5920000000-1a3f42a7bb7f78f6fd25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006y-1449000000-4d5f18101fd4b462d78fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f76-2900000000-29587e92e32fce38cbddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9400000000-0264a0e67fea7ce75595Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-0519000000-ea501ed93964249ff1a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-0931000000-956fd9059c7c922eb157Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fbd-4900000000-c91b256ba56f3f8abb22Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Serum
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
SerumDetected and Quantified0.06 +/- 0.02 uMNot AvailableOvine
    • Candidate serum m...
 details
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB029386
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDYMDB01530
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available