ChemFOnt: Showing chemical card for Octadeca-9,11-dienoic acid (CFc000227156)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:59 UTC

Chemfont ID

CFc000227156

Molecule Identification

Common Name

Octadeca-9,11-dienoic acid

Definition

octadeca-9,11-dienoic acid, also known as 9,11-octadecadienoate, 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 very few articles have been published on octadeca-9,11-dienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9,11-Octadecadienoic acid	ChEBI
9,11-Octadecadienoate	Generator
Octadeca-9,11-dienoate	Generator
(9Z,11E)-9,11-Octadecadienoic acid	MeSH, HMDB
9,11-Isolinoleic acid	MeSH, HMDB
9,11-Linoleic acid	MeSH, HMDB
9,11-Linoleic acid, (e,e)-isomer	MeSH, HMDB
9,11-Linoleic acid, (e,Z)-isomer	MeSH, HMDB
9,11-Linoleic acid, (Z,e)-isomer	MeSH, HMDB
9,11-Linoleic acid, (Z,Z)-isomer	MeSH, HMDB
9,11-Linoleic acid, potassium salt	MeSH, HMDB
9-cis-11-trans-Octadecadienoic acid	MeSH, HMDB
c9t11 CLA	MeSH, HMDB
cis-9-trans-11-Octadecadienoic acid	MeSH, HMDB
Rumenic acid	MeSH, HMDB

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Weight

280.452

Monoisotopic Molecular Weight

280.24023027

IUPAC Name

octadeca-9,11-dienoic acid

Traditional Name

conjugated linoleic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC=CC=CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)

InChI Key

JBYXPOFIGCOSSB-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 linoleic acid (CHEBI:36025 )

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	0.00015 g/L	ALOGPS
logP	7.11	ALOGPS
logP	6.42	ChemAxon
logS	-6.3	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	14	ChemAxon
Refractivity	88.52 m³·mol⁻¹	ChemAxon
Polarizability	37.09 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

HMDB0259609

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

67183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

36025

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Octadeca-9,11-dienoic acid (CFc000227156)

MOL for CFc000227156 (Octadeca-9,11-dienoic acid)

3D MOL for CFc000227156 (Octadeca-9,11-dienoic acid)

3D SDF for CFc000227156 (Octadeca-9,11-dienoic acid)

3D-SDF for CFc000227156 (Octadeca-9,11-dienoic acid)

PDB for CFc000227156 (Octadeca-9,11-dienoic acid)

3D PDB for CFc000227156 (Octadeca-9,11-dienoic acid)

SMILES for CFc000227156 (Octadeca-9,11-dienoic acid)

INCHI for CFc000227156 (Octadeca-9,11-dienoic acid)

Structure for CFc000227156 (Octadeca-9,11-dienoic acid)

3D Structure for CFc000227156 (Octadeca-9,11-dienoic acid)