Showing metabocard for Alpha-linolenyl carnitine (BMDB0006319)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:21:28 UTC
Update Date2020-04-22 15:17:15 UTC
BMDB IDBMDB0006319
Secondary Accession Numbers
  • BMDB06319
Metabolite Identification
Common NameAlpha-linolenyl carnitine
DescriptionAlpha-linolenyl carnitine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-Linolenyl carnitineGenerator
Α-linolenyl carnitineGenerator
3-[(9Z,12Z,15Z)-Octadeca-9,12,15-trien-1-yloxy]-4-(trimethylazaniumyl)butanoic acidGenerator
Chemical FormulaC25H45NO3
Average Molecular Weight407.639
Monoisotopic Molecular Weight407.339944313
IUPAC Name3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]-4-(trimethylazaniumyl)butanoate
Traditional Nameα-linolenyl carnitine
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCCOC(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C25H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h6-7,9-10,12-13,24H,5,8,11,14-23H2,1-4H3/b7-6-,10-9-,13-12-
InChI KeyHGONUWXWPCQLTC-QNEBEIHSSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP2.96ALOGPS
logP2.22ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)4.46ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity149.87 m³·mol⁻¹ChemAxon
Polarizability50.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1329600000-1857198b293db35513e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2911000000-055623d05fc004cf69bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-4920000000-32681052e85529394867View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1001900000-543f23ce7c3dcf23504aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pba-1119400000-abd48172ac3ccf8a43efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w30-5392000000-d00095b22c75ee5e9ea5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
  • Mitochondria
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available