Showing metabocard for 9,12-Hexadecadienoylcarnitine (BMDB0013334)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:39:12 UTC
Update Date2020-06-04 20:40:04 UTC
BMDB IDBMDB0013334
Secondary Accession Numbers
  • BMDB13334
Metabolite Identification
Common Name9,12-Hexadecadienoylcarnitine
Description9,12-Hexadecadienoylcarnitine belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 9,12-Hexadecadienoylcarnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z,Z)9,12-HexadecadienoylcarnitineHMDB
9(Z),12(Z)-HexadecadienoylcarnitineHMDB
9,12-HexadecadienylcarnitineHMDB
9Z,12Z-HexadecadienoylcarnitineHMDB
Acyl carnitine C16:2HMDB
Hexadecadienyl-L-carnitineHMDB
(4S)-4-[(9Z,12Z)-Hexadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoic acidGenerator
Chemical FormulaC23H41NO4
Average Molecular Weight395.5759
Monoisotopic Molecular Weight395.303558805
IUPAC Name(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate
Traditional Name(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-4-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
CCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O
InChI Identifier
InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1
InChI KeyAHZCIODFJPNPKS-XBDLETADSA-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
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • 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
logP0.54ALOGPS
logP1.64ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity139.24 m³·mol⁻¹ChemAxon
Polarizability48.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-4931000000-bd89639adccb5f1bca93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f92-1109000000-eb5b74c30982e98fcaffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3920000000-abf1ed22b7ded8c0b18dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5920000000-bfbfb7b5568842d2ad72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-0059000000-3baa5346a9141b44eca5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-0094000000-a1ef9031a46b0f6a0600View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc3-6290000000-19dd8a13b0880b16a400View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Ruminal Fluid
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Ruminal FluidDetected and Quantified0.003 +/- 0.01 uMNot SpecifiedNot Specified
Normal
    • Fozia Saleem, Sou...
 details
Ruminal FluidDetected and Quantified0.005 +/- 0.01 uMNot SpecifiedNot Specified
Normal
    • Fozia Saleem, Sou...
 details
Ruminal FluidDetected and Quantified0.003 uMNot SpecifiedNot Specified
Normal		 details
Ruminal FluidDetected and Quantified0.003 +/- 0.001 uMNot SpecifiedNot Specified
Normal
    • Fozia Saleem, Sou...
 details
Ruminal FluidDetected and Quantified0.005 uMNot SpecifiedNot Specified
Normal		 details
Ruminal FluidDetected and Quantified0.004 +/- 0.002 uMNot SpecifiedNot Specified
Normal
    • Fozia Saleem, Sou...
 details
Ruminal FluidDetected and Quantified0.003 uMNot SpecifiedNot Specified
Normal		 details
Ruminal FluidDetected and Quantified0.009 +/- 0.001 uMNot SpecifiedNot Specified
Normal
    • Fozia Saleem, Sou...
 details
Ruminal FluidDetected and Quantified0.004 uMNot SpecifiedNot Specified
Normal		 details
Ruminal FluidDetected and Quantified0.003 +/- 0.001 uMNot SpecifiedNot SpecifiedNormal
    • Fozia Saleem, Sou...
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0013334
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029394
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481687
PDB IDNot Available
ChEBI ID89745
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available