ChemFOnt: Showing chemical card for Lignoceroylcarnitine (CFc000220918)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:23 UTC

Chemfont ID

CFc000220918

Molecule Identification

Common Name

Lignoceroylcarnitine

Definition

Lignoceroylcarnitine belongs to the class of organic compounds known as acylcarnitines. Acylcarnitines are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Acylcarnitines are useful in the diagnosis of genetic disorders such as fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency disorders (PMID: 12385891 ). Lignoceroylcarnitine has been identified in blood (PMID: 24837145 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lignoceroyl carnitine	HMDB
Tetracosanoyl carnitine	HMDB
Tetracosanoylcarnitine	HMDB
Lignoceroylcarnitine	HMDB

Chemical Formula

C₃₁H₆₁NO₄

Average Molecular Weight

511.832

Monoisotopic Molecular Weight

511.460059448

IUPAC Name

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

Traditional Name

(3R)-3-(tetracosanoyloxy)-4-(trimethylammonio)butanoate

CAS Registry Number

123359-35-3

SMILES

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

InChI Identifier

InChI=1S/C31H61NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h29H,5-28H2,1-4H3/t29-/m1/s1

InChI Key

YDUFZFUYBBPVLJ-GDLZYMKVSA-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 salt
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 24837145)

Source

Exogenous

Exogenous (HMDB: HMDB0240665)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.2e-06 g/L	ALOGPS
logP	4.54	ALOGPS
logP	5.59	ChemAxon
logS	-7.8	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	28	ChemAxon
Refractivity	173.88 m³·mol⁻¹	ChemAxon
Polarizability	67.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240665

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720495

PDB ID

Not Available

ChEBI ID

165601

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Lignoceroylcarnitine (CFc000220918)

MOL for CFc000220918 (Lignoceroylcarnitine)

3D MOL for CFc000220918 (Lignoceroylcarnitine)

3D SDF for CFc000220918 (Lignoceroylcarnitine)

3D-SDF for CFc000220918 (Lignoceroylcarnitine)

PDB for CFc000220918 (Lignoceroylcarnitine)

3D PDB for CFc000220918 (Lignoceroylcarnitine)

SMILES for CFc000220918 (Lignoceroylcarnitine)

INCHI for CFc000220918 (Lignoceroylcarnitine)

Structure for CFc000220918 (Lignoceroylcarnitine)

3D Structure for CFc000220918 (Lignoceroylcarnitine)