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Record Information
Version3.6
Creation Date2010-02-22 10:23:05 UTC
Update Date2016-02-11 01:26:09 UTC
HMDB IDHMDB13326
Secondary Accession NumbersNone
Metabolite Identification
Common Nametrans-2-Dodecenoylcarnitine
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
Dodecenoyl-L-carnitineHMDB
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
CCCCCCCCC\C=C\C(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O
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/b14-13+/t17-/m0/s1
InChI KeyInChIKey=JEOZLTJHDSKQIT-CLVCIHKQSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
Application
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.35e-05 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity119.7 m3·mol-1ChemAxon
Polarizability40.46 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot Available
Normal
  • Not Applicable
details
UrineDetected and Quantified0.028 (0.011-0.042) umol/mmol creatinineAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB021866
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13326
Metagene LinkHMDB13326
METLIN IDNot Available
PubChem Compound53481671
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available