Record Information
Version1.0
Creation date2011-09-21 00:21:50 UTC
Update date2019-11-26 03:21:06 UTC
Primary IDFDB022928
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 lipid molecule. Dodecanoylcarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number25518-54-1
Structure
Thumb
Synonyms
SynonymSource
(-)-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
O-DodecanoylcarnitineHMDB
O-LauroylcarnitineHMDB
O-Lauroyl-L-carnitineHMDB
DodecanoylcarnitineHMDB
Predicted Properties
PropertyValueSource
Water Solubility3.9e-05 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC19H37NO4
IUPAC name(3R)-3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate
InChI IdentifierInChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1
InChI KeyFUJLYHJROOYKRA-QGZVFWFLSA-N
Isomeric SMILESCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
Average Molecular Weight343.5014
Monoisotopic Molecular Weight343.272258677
Classification
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
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Process

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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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9300000000-0cd49618a50984aad982JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-0002-0900000000-1c57ff1372236d823d80JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000i-9000000000-ef35ea7a4d61bac8cb20JSpectraViewer | MoNA
ChemSpider ID147288
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID168381
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02250
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