ContaminantDB: (9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:08:07 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025092

Identification

Common Name

(9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid

Class

Small Molecule

Description

(9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid is found in fruits. (9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid is obtained from Chrysobalanus icaco seed oi

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(9Z,11E,13E,15Z)-4-oxo-9,11,13,15-Octadecatetraenoate	Generator
(9E,11Z,13E,15Z)-4-Oxooctadeca-9,11,13,15-tetraenoate	HMDB

Chemical Formula

C₁₈H₂₆O₃

Average Molecular Mass

290.397 g/mol

Monoisotopic Mass

290.188 g/mol

CAS Registry Number

17699-21-7

IUPAC Name

(9E,11Z,13E,15Z)-4-oxooctadeca-9,11,13,15-tetraenoic acid

Traditional Name

(9E,11Z,13E,15Z)-4-oxooctadeca-9,11,13,15-tetraenoic acid

SMILES

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

InChI Identifier

InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h3-10H,2,11-16H2,1H3,(H,20,21)/b4-3-,6-5+,8-7-,10-9+

InChI Key

ZYOSGENSARGRME-WYVWLRFESA-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
Gamma-keto acid
Keto fatty acid
Fatty acid
Unsaturated fatty acid
Keto acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	0.0037 g/L	ALOGPS
logP	5.03	ALOGPS
logP	4.52	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-7.4	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	12	ChemAxon
Refractivity	91.39 m³·mol⁻¹	ChemAxon
Polarizability	34.9 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	splash10-0udi-4920000000-2c5d20e3e7550469c38d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-3921000000-5bec8d202c2cc45106f7	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	splash10-006x-1090000000-22025f67b07c0f4f840a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0211-5690000000-a31536b4e5818d961d4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06tu-8910000000-1b89068394b04b832e3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-d85188baf229ebab9944	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-4290000000-ebc796ec791da4f68d38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9220000000-76c72e8b6b74288bcf7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0596-2790000000-ab8be76c1b8ac373a7bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-5910000000-fe32110b49d52c593e11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9600000000-24d2242853c75d1e11aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-0090000000-1a1b1dcc895352835cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-5190000000-a6692f67f62f10c139aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9210000000-5c5d5126c6b644dff822	Spectrum