ContaminantDB: Tetracosatetraenoic acid (24:4n-6)

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:11:14 UTC

Update Date

2016-11-09 01:21:25 UTC

Accession Number

CHEM036051

Identification

Common Name

Tetracosatetraenoic acid (24:4n-6)

Class

Small Molecule

Description

Tetracosatetraenoic acid N-6 belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Tetracosatetraenoic acid N-6 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In cattle, tetracosatetraenoic acid N-6 is involved in the metabolic pathway called the Alpha linolenic Acid and linoleic Acid metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tetracosatetraenoate N-6	Generator
Tetracosatetraenoic acid	MeSH
Tetracosatetraenoic acid, (all-Z)-isomer	MeSH

Chemical Formula

C₂₄H₄₀O₂

Average Molecular Mass

360.582 g/mol

Monoisotopic Mass

360.303 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2E,4E,6E,8E)-tetracosa-2,4,6,8-tetraenoic acid

Traditional Name

tetracosatetraenoic acid

SMILES

[H]\C(CCCCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h16-23H,2-15H2,1H3,(H,25,26)/b17-16+,19-18+,21-20+,23-22+

InChI Key

RZHACVKGHNMWOP-ZWZRQGCWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Unsaturated fatty acids (LMFA01030805 )

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	1.9e-05 g/L	ALOGPS
logP	8.95	ALOGPS
logP	8.73	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	118.33 m³·mol⁻¹	ChemAxon
Polarizability	48.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-2e9ac0c3560a6257a7af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v4m-2279000000-c4c003f1e58aabc22e40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udv-7982000000-4022d45c9ab458870b2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-f8da4be194ec875c16ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aou-0009000000-eaf6647f84a150bd2192	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r6-9246000000-2ea4960343a8ab52279f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6440264

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. M. Ferrand et al. Determination of fatty acid profile in cow's milk using mid-infrared spectrometry: Interest of applying a variable selection by genetic algorithms before a PLS regression. Chemometrics and Intelligent Laboratory Systems 106 (2011) 183?189

Tetracosatetraenoic acid (24:4n-6) (CHEM036051)

Structure for CHEM036051: Tetracosatetraenoic acid (24:4n-6)