ChemFOnt: Showing chemical card for 13-Oxo-9,11-octadecadienoic acid (CFc000225679)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:17 UTC

Chemfont ID

CFc000225679

Molecule Identification

Common Name

13-Oxo-9,11-octadecadienoic acid

Definition

13-Oxo-9,11-octadecadienoic acid, also known as 13-keto-9,11-ode or 13-KODE, 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 significant number of articles have been published on 13-Oxo-9,11-octadecadienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
13-Keto-9,11-octadecadienoic acid	ChEBI
13-Keto-9,11-ode	ChEBI
13-KetoODE	ChEBI
13-KODE	ChEBI
13-oxo-ODE	ChEBI
13-OxoODE	ChEBI
13-Keto-9,11-octadecadienoate	Generator
13-oxo-9,11-Octadecadienoate	Generator
13-Keto-9,11,-octadecadienoic acid	HMDB
13-KODDA	HMDB
13-Oxooctadecadienoic acid	HMDB
13-oxo-9,11-Octadecadienoic acid	MeSH

Chemical Formula

C₁₈H₃₀O₃

Average Molecular Weight

294.429

Monoisotopic Molecular Weight

294.219494826

IUPAC Name

13-oxooctadeca-9,11-dienoic acid

Traditional Name

13-oxooctadeca-9,11-dienoic acid

CAS Registry Number

54739-30-9

SMILES

CCCCCC(=O)C=CC=CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)

InChI Key

JHXAZBBVQSRKJR-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
Unsaturated fatty acid
Fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.0013 g/L	ALOGPS
logP	5.66	ALOGPS
logP	5.6	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	89.14 m³·mol⁻¹	ChemAxon
Polarizability	37.32 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

HMDB0246143

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023396

KNApSAcK ID

Not Available

Chemspider ID

21237636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160205

PDB ID

Not Available

ChEBI ID

136531

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 13-Oxo-9,11-octadecadienoic acid (CFc000225679)

MOL for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)

3D MOL for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)

3D SDF for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)

3D-SDF for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)

PDB for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)

3D PDB for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)

SMILES for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)

INCHI for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)

Structure for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)

3D Structure for CFc000225679 (13-Oxo-9,11-octadecadienoic acid)