Record Information
Version1.0
Creation date2011-09-21 00:11:16 UTC
Update date2019-11-26 03:21:02 UTC
Primary IDFDB022268
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropionylcarnitine
DescriptionPropionylcarnitine 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, propionylcarnitine is considered to be a fatty ester lipid molecule. Propionylcarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Propionylcarnitine is a potentially toxic compound.
CAS Number17298-37-2
Structure
Thumb
Synonyms
SynonymSource
3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner saltChEBI
O-PropionylcarnitineChEBI
Propionyl carnitineChEBI
(+/-)-propionylcarnitine chlorideHMDB
(3-Carboxy-2-hydroxypropyl)trimethyl-hydroxide ammonium inner saltHMDB
L-PropionylcarnitineHMDB
O-PropanoylcarnitineHMDB
Propionyl-carnitineHMDB
Propionyl-L-carnitineHMDB
Propionylcarnitine, (+-)-isomerHMDB
Propionylcarnitine, (R)-isomerHMDB
(+/-)-Propionylcarnitine chloridehmdb
(3-carboxy-2-hydroxypropyl)trimethyl-hydroxide Ammonium inner salthmdb
propionyl-carnitinehmdb
Propionyl-l-carnitinehmdb
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP-2.3ALOGPS
logP-3.7ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.19ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity77.26 m³·mol⁻¹ChemAxon
Polarizability22.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H19NO4
IUPAC name3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate
InChI IdentifierInChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3
InChI KeyUFAHZIUFPNSHSL-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Average Molecular Weight217.2622
Monoisotopic Molecular Weight217.131408101
Classification
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 Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID96904
ChEMBL IDCHEMBL2074916
KEGG Compound IDC03017
Pubchem Compound ID107738
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00824
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID1862604
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Carnitine O-acetyltransferaseCRATP43155
Mitochondrial carnitine/acylcarnitine carrier proteinSLC25A20O43772
Pathways
NameSMPDB LinkKEGG Link
Oxidation of Branched Chain Fatty AcidsSMP00030 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference