Showing metabocard for Nervonyl carnitine (BMDB0006509)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:22:42 UTC
Update Date2020-04-22 15:17:39 UTC
BMDB IDBMDB0006509
Secondary Accession Numbers
  • BMDB06509
Metabolite Identification
Common NameNervonyl carnitine
DescriptionNervonyl carnitine belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Nervonyl carnitine is possibly neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TrimethylpropylammoniumHMDB
Chemical FormulaC6H16N
Average Molecular Weight102.1979
Monoisotopic Molecular Weight102.128274517
IUPAC Nametrimethyl(propyl)azanium
Traditional Namenervonyl carnitine
CAS Registry NumberNot Available
SMILES
CCC[N+](C)(C)C
InChI Identifier
InChI=1S/C6H16N/c1-5-6-7(2,3)4/h5-6H2,1-4H3/q+1
InChI KeyGSBKRFGXEJLVMI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • 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
logP-3.5ALOGPS
logP-3.1ChemAxon
logS-4.1ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.17 m³·mol⁻¹ChemAxon
Polarizability13.63 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, Positivesplash10-0a4i-9100000000-90eaf6f2bfed3df0d845View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-bc087dd6eba307b34e06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6x-9600000000-b4d072766d4ebd2f7a7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-28ea9f1297070750f0b9View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006509
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023948
KNApSAcK IDNot Available
Chemspider ID27320
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2614386
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29385
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available