Showing metabocard for Dodecanoylcarnitine (LMDB01101)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 18:22:59 UTC
Update Date2020-03-13 18:12:11 UTC
LmdbLMDB01101
Secondary Accession NumbersNone
Metabolite Identification
Common NameDodecanoylcarnitine
DescriptionDodecanoylcarnitine, also known as lauroylcarnitine or O-C12:0-L-carnitine, belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Thus, dodecanoylcarnitine is considered to be a fatty ester. Based on a literature review a significant number of articles have been published on Dodecanoylcarnitine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-LauroylcarnitineChEBI
(3R)-3-(Dodecanoyloxy)-4-(trimethylammonio)butanoateChEBI
(R)-DodecanoylcarnitineChEBI
Dodecanoyl-L-carnitineChEBI
L-Carnitine dodecanoyl esterChEBI
Lauroyl-L(-)-carnitinChEBI
Lauroyl-L-carnitineChEBI
LauroylcarnitineChEBI
LaurylcarnitineChEBI
O-C12:0-L-CarnitineChEBI
O-Dodecanoyl-R-carnitineChEBI
(3R)-3-(Dodecanoyloxy)-4-(trimethylammonio)butanoic acidGenerator
C12 CarnitineHMDB
L-LauroylcarnitineHMDB
Lauroyl-L(-)-carnitineHMDB
DodecanoylcarnitineHMDB
O-DodecanoylcarnitineChEBI, HMDB
O-LauroylcarnitineChEBI, HMDB
O-Lauroyl-L-carnitineChEBI, HMDB
Chemical FormulaNot Available
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC Name(3R)-3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate
Traditional Namelauroyl-L(-)-carnitin
CAS Registry NumberNot Available
SMILES
InChI Identifier
Not Available
InChI KeyNot Available
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl carnitines
Alternative Parents
Substituents
  • Acyl-carnitine
  • Dicarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.03ALOGPS
logP0.26ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity118.67 m³·mol⁻¹ChemAxon
Polarizability41.85 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, Positivesplash10-00di-9300000000-0cd49618a50984aad982Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-0002-0900000000-1c57ff1372236d823d80Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000i-9000000000-ef35ea7a4d61bac8cb20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-ce07549e40447c69729fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9005000000-ce18984499544d19b739Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-e9262cbaff8cb4ad0ba6Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Serum
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
SerumDetected and Quantified0.04 +/- 0.02 uMNot AvailableOvine
    • Candidate serum m...
 details
DrugBank IDNot Available
HMDB IDHMDB0002250
FooDB IDFDB022928
Phenol Explorer IDNot Available
KNApSAcK IDC00052268
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6573
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID147288
ChEBI ID77086
PubChem Compound ID168381
Kegg Compound IDNot Available
YMDB IDYMDB01529
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available