ContaminantDB: (15Z)-tetracosenoate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:40:12 UTC

Update Date

2016-11-09 01:22:31 UTC

Accession Number

CHEM041715

Identification

Common Name

(15Z)-tetracosenoate

Class

Small Molecule

Description

A tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-15-Tetracosenoate	ChEBI
(Z)-Tetracos-15-enoate	ChEBI
cis-15-Tetracosenoate	ChEBI
cis-Delta(15)-Tetracosenoate	ChEBI
Nervonate	ChEBI
(Z)-15-Tetracosenoic acid	Generator
(Z)-Tetracos-15-enoic acid	Generator
cis-15-Tetracosenoic acid	Generator
cis-delta(15)-Tetracosenoic acid	Generator
cis-Δ(15)-tetracosenoate	Generator
cis-Δ(15)-tetracosenoic acid	Generator
Nervonic acid	Generator
(15Z)-Tetracosenoic acid	Generator
(15Z)-Tetracosenoate	ChEBI

Chemical Formula

C₂₄H₄₅O₂

Average Molecular Mass

365.623 g/mol

Monoisotopic Mass

365.343 g/mol

CAS Registry Number

Not Available

IUPAC Name

(15Z)-tetracos-15-enoate

Traditional Name

nervonate

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCC([O-])=O

InChI Identifier

InChI=1S/C24H46O2/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/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-

InChI Key

GWHCXVQVJPWHRF-KTKRTIGZSA-M

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
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

straight-chain fatty acid anion (CHEBI:32392 )
unsaturated fatty acid anion (CHEBI:32392 )
very long-chain fatty acid anion (CHEBI:32392 )
tetracosenoate (CHEBI:32392 )

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	9.1e-06 g/L	ALOGPS
logP	9.62	ALOGPS
logP	9.45	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	125.85 m³·mol⁻¹	ChemAxon
Polarizability	49.42 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, Negative	splash10-014i-0009000000-d2ac37dfa70ae41ce0d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-0009000000-ec62118df1d8551ccd58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-4349000000-28a9f10f04b876648804	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

HMDB0303950

FooDB ID

FDB030088

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

4574386

ChEBI ID

32392

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(15Z)-tetracosenoate (CHEM041715)

Structure for CHEM041715: (15Z)-tetracosenoate