Showing metabocard for Docosa-4,7,10,13,16-pentaenoyl carnitine (BMDB0006321)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:21:30 UTC
Update Date2020-04-22 15:17:16 UTC
BMDB IDBMDB0006321
Secondary Accession Numbers
  • BMDB06321
Metabolite Identification
Common NameDocosa-4,7,10,13,16-pentaenoyl carnitine
DescriptionDocosa-4,7,10,13,16-pentaenoyl 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, docosa-4,7,10,13,16-pentaenoyl carnitine is considered to be a fatty ester. Based on a literature review a significant number of articles have been published on Docosa-4,7,10,13,16-pentaenoyl carnitine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Adrenyl carnitineHMDB
Chemical FormulaC29H47NO4
Average Molecular Weight473.6878
Monoisotopic Molecular Weight473.350508997
IUPAC Name3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate
Traditional Nameadrenyl carnitine
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,15-16,18-19,21-22,27H,5-8,11,14,17,20,23-26H2,1-4H3/b10-9+,13-12+,16-15+,19-18+,22-21+
InChI KeyKRXOUZZWQXTUIB-IDERWEGCSA-N
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 DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
  • Mitochondria
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.41ALOGPS
logP2.89ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)4.17ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity170.27 m³·mol⁻¹ChemAxon
Polarizability56.98 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, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-c803f4e59fb64569d911View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9000500000-2d196ac1653bfa249fa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-e9262cbaff8cb4ad0ba6View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
  • Mitochondria
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006321
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023888
KNApSAcK IDNot Available
Chemspider ID35015990
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2614452
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477825
PDB IDNot Available
ChEBI ID134423
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available