ChemFOnt: Showing chemical card for beta-eleostearic acid (CFc000228658)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:44 UTC

Chemfont ID

CFc000228658

Molecule Identification

Common Name

beta-eleostearic acid

Definition

9,11,13-octadecatrienoic acid, also known as C18:3 N-5,7,9 or eleostearic acid, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on 9,11,13-octadecatrienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9,11,13-Octadecatrienoic acids	ChEBI
C18:3 N-5,7,9	ChEBI
Eleostearic acid	ChEBI
N-9-Octadecatrienoic acid	ChEBI
Octadeca-9,11,13-trienoic acids	ChEBI
Eleostearate	Generator
N-9-Octadecatrienoate	Generator
9,11,13-Octadecatrienoate	Generator
9,11,13-CLN	MeSH
9,11,13-Conjugated linolenic acid	MeSH
9C,11t,13t-CLN	MeSH
9cis,11trans,13trans-Conjugated linolenic acid	MeSH
Eleostearic acid, (e,e,e)-isomer	MeSH
Eleostearic acid, (e,Z,e)-isomer	MeSH
Eleostearic acid, (Z,e,e)-isomer	MeSH
Eleostearic acid, (Z,Z,e)-isomer	MeSH
Trichosanic acid	MeSH
9,11,13-Octadecatrienoic acid	MeSH, HMDB
a-Eleostearate	Generator
a-Eleostearic acid	Generator
alpha-Eleostearate	Generator
Α-eleostearate	Generator
Α-eleostearic acid	Generator

Chemical Formula

C₁₈H₃₀O₂

Average Molecular Weight

278.436

Monoisotopic Molecular Weight

278.224580206

IUPAC Name

octadeca-9,11,13-trienoic acid

Traditional Name

eleostearic acid

CAS Registry Number

13296-76-9

SMILES

CCCCC=CC=CC=CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)

InChI Key

CUXYLFPMQMFGPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
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

conjugated linolenic acid (CHEBI:38382 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00024 g/L	ALOGPS
logP	6.65	ALOGPS
logP	6.06	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.99	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	13	ChemAxon
Refractivity	89.64 m³·mol⁻¹	ChemAxon
Polarizability	36.54 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

HMDB0249123

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

84027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93077

PDB ID

Not Available

ChEBI ID

38382

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-eleostearic acid (CFc000228658)

MOL for CFc000228658 (beta-eleostearic acid)

3D MOL for CFc000228658 (beta-eleostearic acid)

3D SDF for CFc000228658 (beta-eleostearic acid)

3D-SDF for CFc000228658 (beta-eleostearic acid)

PDB for CFc000228658 (beta-eleostearic acid)

3D PDB for CFc000228658 (beta-eleostearic acid)

SMILES for CFc000228658 (beta-eleostearic acid)

INCHI for CFc000228658 (beta-eleostearic acid)

Structure for CFc000228658 (beta-eleostearic acid)

3D Structure for CFc000228658 (beta-eleostearic acid)