ChemFOnt: Showing chemical card for 13-Oxo-9,11-tridecadienoic acid (CFc000015619)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:51 UTC

Chemfont ID

CFc000015619

Molecule Identification

Common Name

13-Oxo-9,11-tridecadienoic acid

Definition

13-Oxo-9,11-tridecadienoic acid is found in cereals and cereal products. 13-Oxo-9,11-tridecadienoic acid is a stress metabolite of the pseudocereal Chenopodium album (lambsquarters

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
13-oxo-9,11-Tridecadienoate	Generator

Chemical Formula

C₁₃H₂₀O₃

Average Molecular Weight

224.2961

Monoisotopic Molecular Weight

224.141244506

IUPAC Name

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

Traditional Name

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

CAS Registry Number

125407-60-5

SMILES

OC(=O)CCCCCCC\C=C\C=C\C=O

InChI Identifier

InChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h4,6,8,10,12H,1-3,5,7,9,11H2,(H,15,16)/b6-4+,10-8+

InChI Key

XHDHWGKEDVWKAN-ONNLMXTPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Enal
Alpha,beta-unsaturated aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0034564)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034564)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034564)

Source

Endogenous

Endogenous (HMDB: HMDB0034564)

Plant

Poaceae (HMDB: HMDB0034564)

Animal

Animal (HMDB: HMDB0034564)

Exogenous

Food

Food (HMDB: HMDB0034564)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0034564)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034564)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034564)

Lipid metabolism pathway (HMDB: HMDB0034564)

Cellular process

Cell signaling (HMDB: HMDB0034564)

Biochemical process

Lipid transport (HMDB: HMDB0034564)

Role

Biological role

Energy source (HMDB: HMDB0034564)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034564)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.08	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-4.1	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	10	ChemAxon
Refractivity	66.23 m³·mol⁻¹	ChemAxon
Polarizability	26.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034564

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013077

KNApSAcK ID

C00056989

Chemspider ID

9282135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11106999

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 13-Oxo-9,11-tridecadienoic acid (CFc000015619)

MOL for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)

3D MOL for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)

3D SDF for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)

3D-SDF for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)

PDB for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)

3D PDB for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)

SMILES for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)

INCHI for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)

Structure for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)

3D Structure for CFc000015619 (13-Oxo-9,11-tridecadienoic acid)