ContaminantDB: 13-OxoODE

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:59:50 UTC

Update Date

2026-04-05 14:24:13 UTC

Accession Number

CHEM035695

Identification

Common Name

13-OxoODE

Class

Small Molecule

Description

An oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
13-OxoODE	ChEBI
13-oxo-ODE	MeSH
13-KODDA	MeSH
13-Oxooctadecadienoic acid	MeSH
13-Keto-9,11,-octadecadienoic acid	MeSH
(9E,11E)-13-Oxooctadeca-9,11-dienoate	Generator
13-oxo-9,11-Octadecadienoic acid	MeSH

Chemical Formula

C₁₈H₃₀O₃

Average Molecular Mass

294.435 g/mol

Monoisotopic Mass

294.219 g/mol

CAS Registry Number

54739-30-9

IUPAC Name

(9E,11E)-13-oxooctadeca-9,11-dienoic acid

Traditional Name

(9E,11E)-13-oxooctadeca-9,11-dienoic acid

SMILES

[H]\C(CCCCCCCC(O)=O)=C(\[H])/C(/[H])=C(\[H])C(=O)CCCCC

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)/b9-7+,15-12+

InChI Key

JHXAZBBVQSRKJR-KDFHGORWSA-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

enone (CHEBI:72815 )
oxo fatty acid (CHEBI:72815 )
Other Octadecanoids (LMFA02000252 )

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	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	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	splash10-004j-0190000000-8ffa8bee6bd67495e0bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056s-5790000000-dc77df6287589b26801b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05g3-9720000000-8a364a47239941516a55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-09978321bcbe7824cadf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002e-2290000000-e322d98207fbdbed5fce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9430000000-6bf81e4857713e8781c5	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

72815

PubChem Compound ID

5283012

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

13-OxoODE (CHEM035695)

Structure for CHEM035695: 13-OxoODE