ContaminantDB: 13-Oxo-9,11-tridecadienoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:33:39 UTC

Update Date

2016-11-09 01:18:43 UTC

Accession Number

CHEM028591

Identification

Common Name

13-Oxo-9,11-tridecadienoic acid

Class

Small Molecule

Description

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

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₃H₂₀O₃

Average Molecular Mass

224.296 g/mol

Monoisotopic Mass

224.141 g/mol

CAS Registry Number

125407-60-5

IUPAC Name

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

Traditional Name

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

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

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	0.029 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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-7900000000-844d83486b46b23ce3b6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00vs-6910000000-266b724fa886536a075b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0490000000-0d40f6685c2da4634f9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-3930000000-2ab7f2ac93e410168a22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avl-9600000000-97b9b088ad48fd873ad2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-cfe256849c5e58ed2cef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2690000000-fe3097e01f1f9fef7a67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-345f18f38b015d6ba97b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-e63937f65b277b11f731	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-2890000000-43d050055e08f15f69d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-ad10905639ea24ebb416	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002s-7920000000-c83521b39eb54eca4804	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-069v-9300000000-2d1e8e493c94ee3935dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015c-9200000000-2d6282dfb053c5705996	Spectrum