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Record Information
Version3.6
Creation Date2010-02-22 10:23:05 UTC
Update Date2017-08-16 08:23:05 UTC
HMDB IDHMDB0013326
Secondary Accession Numbers
  • HMDB13326
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
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
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
BloodDetected and Quantified0.10-0.40 uMAdult (>18 years old)Both
Normal
details
BloodExpected but not Quantified Not AvailableNot Available
Normal
    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 LinkHMDB0013326
    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