Showing metabocard for Hexadecanedioic acid mono-L-carnitine ester (BMDB0000712)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:35:19 UTC
Update Date2020-05-11 20:21:25 UTC
BMDB IDBMDB0000712
Secondary Accession Numbers
  • BMDB00712
Metabolite Identification
Common NameHexadecanedioic acid mono-L-carnitine ester
DescriptionHexadecanedioic acid mono-L-carnitine ester, also known as (15-carboxypentadecanoyl)carnitine or hexadecanedioic acid, 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. Based on a literature review very few articles have been published on Hexadecanedioic acid mono-L-carnitine ester.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(15-Carboxypentadecanoyl)carnitineChEBI
3-[(15-Carboxypentadecanoyl)oxy]-4-(trimethylammonio)butanoateChEBI
3-[(15-Carboxypentadecanoyl)oxy]-4-(trimethylammonio)butanoic acidGenerator
Hexadecanedioate mono-L-carnitine esterGenerator
(R)-3-Carboxy-2-[(15-carboxy-1-oxopentadecyl)oxy]-N,N,N-trimethyl-1-propanaminium inner saltHMDB
HexadecanedioateHMDB
Hexadecanedioic acidHMDB
Chemical FormulaC23H43NO6
Average Molecular Weight429.5906
Monoisotopic Molecular Weight429.309038113
IUPAC Name3-[(15-carboxypentadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate
Traditional Name3-[(15-carboxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate
CAS Registry Number42150-38-9
SMILES
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)
InChI KeyUNHCPLSWMNPZTD-UHFFFAOYSA-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
  • Tricarboxylic acid or derivatives
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1ALOGPS
logP0.71ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)4.14ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.73 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity138.74 m³·mol⁻¹ChemAxon
Polarizability51.48 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 (1 TMS) - 70eV, Positivesplash10-00di-9222100000-ed3b0827ec28ba8de7aeView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-12f95a7c95f946ef0883View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9000500000-d684e546fb2330aae6d3View 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 Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000712
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022198
KNApSAcK IDNot Available
Chemspider ID17215993
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5680
PubChem Compound566787
PDB IDNot Available
ChEBI ID73081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available