ChemFOnt: Showing chemical card for O-(2-tetradecenoyl)carnitine (CFc000043000)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:49 UTC

Chemfont ID

CFc000043000

Molecule Identification

Common Name

O-(2-tetradecenoyl)carnitine

Definition

O-(2-tetradecenoyl)carnitine is classified as a member of the Acyl carnitines. Acyl carnitines are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. O-(2-tetradecenoyl)carnitine is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₃₉NO₄

Average Molecular Weight

369.546

Monoisotopic Molecular Weight

369.28790874

IUPAC Name

3-[(2E)-tetradec-2-enoyloxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

3-[(2E)-tetradec-2-enoyloxy]-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCC)=C(\[H])C(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h15-16,19H,5-14,17-18H2,1-4H3/b16-15+

InChI Key

BUBHHSHBKWNLLG-FOCLMDBBSA-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
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062588)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	0.54	ALOGPS
logP	1.38	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-6.8	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	17	ChemAxon
Refractivity	128.97 m³·mol⁻¹	ChemAxon
Polarizability	45.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062588

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

86290032

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for O-(2-tetradecenoyl)carnitine (CFc000043000)

MOL for CFc000043000 (O-(2-tetradecenoyl)carnitine)

3D MOL for CFc000043000 (O-(2-tetradecenoyl)carnitine)

3D SDF for CFc000043000 (O-(2-tetradecenoyl)carnitine)

3D-SDF for CFc000043000 (O-(2-tetradecenoyl)carnitine)

PDB for CFc000043000 (O-(2-tetradecenoyl)carnitine)

3D PDB for CFc000043000 (O-(2-tetradecenoyl)carnitine)

SMILES for CFc000043000 (O-(2-tetradecenoyl)carnitine)

INCHI for CFc000043000 (O-(2-tetradecenoyl)carnitine)

Structure for CFc000043000 (O-(2-tetradecenoyl)carnitine)

3D Structure for CFc000043000 (O-(2-tetradecenoyl)carnitine)