ContaminantDB: Dodecanoylcarnitine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:30:39 UTC

Update Date

2026-04-05 14:31:05 UTC

Accession Number

CHEM022383

Identification

Common Name

Dodecanoylcarnitine

Class

Small Molecule

Description

An O-acyl-L-carnitine in which the acyl group is specified as lauroyl (dodecanoyl).

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-Lauroylcarnitine	ChEBI
(3R)-3-(Dodecanoyloxy)-4-(trimethylammonio)butanoate	ChEBI
(R)-Dodecanoylcarnitine	ChEBI
Dodecanoyl-L-carnitine	ChEBI
L-Carnitine dodecanoyl ester	ChEBI
Lauroyl-L(-)-carnitin	ChEBI
Lauroyl-L-carnitine	ChEBI
Lauroylcarnitine	ChEBI
Laurylcarnitine	ChEBI
O-C12:0-L-Carnitine	ChEBI
O-Dodecanoyl-R-carnitine	ChEBI
(3R)-3-(Dodecanoyloxy)-4-(trimethylammonio)butanoic acid	Generator
C12 Carnitine	HMDB
L-Lauroylcarnitine	HMDB
Lauroyl-L(-)-carnitine	HMDB
Dodecanoylcarnitine	HMDB
O-Dodecanoylcarnitine	ChEBI, HMDB
O-Lauroylcarnitine	ChEBI, HMDB
O-Lauroyl-L-carnitine	ChEBI, HMDB

Chemical Formula

C₁₉H₃₇NO₄

Average Molecular Mass

343.501 g/mol

Monoisotopic Mass

343.272 g/mol

CAS Registry Number

25518-54-1

IUPAC Name

(3R)-3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

lauroyl-L(-)-carnitin

SMILES

CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1

InChI Key

FUJLYHJROOYKRA-QGZVFWFLSA-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.

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-acyl-L-carnitine (CHEBI:77086 )
O-dodecanoylcarnitine (CHEBI:77086 )
laurate ester (CHEBI:77086 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.8e-05 g/L	ALOGPS
logP	0.03	ALOGPS
logP	0.26	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.22	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	16	ChemAxon
Refractivity	118.67 m³·mol⁻¹	ChemAxon
Polarizability	41.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9300000000-0cd49618a50984aad982	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0002-0900000000-1c57ff1372236d823d80	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-9000000000-ef35ea7a4d61bac8cb20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-ce07549e40447c69729f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-9005000000-ce18984499544d19b739	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	Spectrum