Showing Compound Propionylcarnitine (FDB022268)

Record Information

Version

1.0

Creation date

2011-09-21 00:11:16 UTC

Update date

2019-11-26 03:21:02 UTC

Primary ID

FDB022268

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propionylcarnitine

Description

Propionylcarnitine 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 Number

17298-37-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt	ChEBI
O-Propionylcarnitine	ChEBI
Propionyl carnitine	ChEBI
(+/-)-propionylcarnitine chloride	HMDB
(3-Carboxy-2-hydroxypropyl)trimethyl-hydroxide ammonium inner salt	HMDB
L-Propionylcarnitine	HMDB
O-Propanoylcarnitine	HMDB
Propionyl-carnitine	HMDB
Propionyl-L-carnitine	HMDB
Propionylcarnitine, (+-)-isomer	HMDB
Propionylcarnitine, (R)-isomer	HMDB
(+/-)-Propionylcarnitine chloride	hmdb
(3-carboxy-2-hydroxypropyl)trimethyl-hydroxide Ammonium inner salt	hmdb
propionyl-carnitine	hmdb
Propionyl-l-carnitine	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	77.26 m³·mol⁻¹	ChemAxon
Polarizability	22.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H19NO4

IUPAC name

3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate

InChI Identifier

InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3

InChI Key

UFAHZIUFPNSHSL-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

Average Molecular Weight

217.2622

Monoisotopic Molecular Weight

217.131408101

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl 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 Framework

Aliphatic acyclic compounds

External Descriptors

O-acylcarnitine (CHEBI:28867 )
Fatty acyl carnitines (C03017 )

Ontology

Celiac disease

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Biochemical process:

Cellular process:

Cell signaling

Role

Industrial application:

Pharmaceutical industry:

Analgesic

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00824

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

1862604

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Name	Gene Name	UniProt ID
Carnitine O-acetyltransferase	CRAT	P43155
Mitochondrial carnitine/acylcarnitine carrier protein	SLC25A20	O43772

Pathways

Name	SMPDB Link	KEGG Link
Oxidation of Branched Chain Fatty Acids	SMP00030	Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Propionylcarnitine (FDB022268)

Structure for FDB022268 (Propionylcarnitine)