ContaminantDB: 12-KETE

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:26:43 UTC

Update Date

2016-11-09 01:22:28 UTC

Accession Number

CHEM041397

Identification

Common Name

12-KETE

Class

Small Molecule

Description

An oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid	ChEBI
(5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid	ChEBI
12-Keto-ete	ChEBI
12-Ketoeicosatetraenoic acid	ChEBI
12-oxo, 5C,8C,10t,14C-20:4	ChEBI
12-OxoETE	ChEBI
(5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoate	Generator
(5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoate	Generator
12-Ketoeicosatetraenoate	Generator
12-oxo-ETE	HMDB
12-keto-5,8,11,13-Eicosatetraenoic acid	MeSH, HMDB

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Mass

318.450 g/mol

Monoisotopic Mass

318.219 g/mol

CAS Registry Number

108437-64-5

IUPAC Name

(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid

Traditional Name

12-oxo-ETE

SMILES

CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+

InChI Key

GURBRQGDZZKITB-VXBMJZGYSA-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
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
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

oxoicosatetraenoic acid (CHEBI:34151 )
Hydroxy/hydroperoxyeicosatetraenoic acids (C14807 )
Hydroxy/hydroperoxyeicosatetraenoic acids (LMFA03060019 )

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	0.00076 g/L	ALOGPS
logP	5.79	ALOGPS
logP	5.77	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-4.7	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	100.57 m³·mol⁻¹	ChemAxon
Polarizability	37.42 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-5290000000-b4f5a9519f032d93d95a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05bf-9027000000-ef7d36c1df7f47336541	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	splash10-0udi-0139000000-d1c51ee5caf5dd7d742b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ir0-5963000000-06f2f0b12a4672c79b3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9730000000-b9659b8775bfc049fdcc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0149000000-fd96cfe5b87094197fc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ba-1794000000-64b3902bc632a2efd9e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9640000000-a608db6f555f26400d4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-1439000000-cb5fcad8151b9aeb919c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9842000000-2f3b4eea988fc26b4b46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9710000000-e1ab9f96eb9ad06a7ce5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-1ae6503f54fc0e35ca83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0798000000-7067b355f19121623aee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adl-6690000000-766e7afcd927a39e6cb0	Spectrum