Showing Compound (Z,Z)-11,14-Eicosadienoic acid (FDB012619)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:16 UTC

Update date

2019-11-26 03:07:13 UTC

Primary ID

FDB012619

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(Z,Z)-11,14-Eicosadienoic acid

Description

Isolated from lipids of Ginkgo biloba (ginkgo) Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.

CAS Number

2091-39-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(11Z,14Z)-Eicosa-11,14-dienoate	Generator
(11Z,14Z)-Eicosa-11,14-dienoic acid	biospider
(11Z,14Z)-Icosa-11,14-dienoate	Generator
(11Z,14Z)-Icosa-11,14-dienoic acid	biospider
(Z,Z)-11,14-Eicosadienoate	Generator
11, 14-icosadienoate	biospider
11, 14-icosadienoic acid	biospider
11,14-Eicosadienoate	biospider
11,14-Eicosadienoic acid	biospider
11,14-Eicosadienoic acid, (Z,Z)-	biospider

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.4e-05 g/L	ALOGPS
logP	7.83	ALOGPS
logP	7.31	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	97.72 m³·mol⁻¹	ChemAxon
Polarizability	39.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H36O2

IUPAC name

(11E,14E)-icosa-11,14-dienoic acid

InChI Identifier

InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6+,10-9+

InChI Key

XSXIVVZCUAHUJO-AVQMFFATSA-N

Isomeric SMILES

CCCCC\C=C\C\C=C\CCCCCCCCCC(O)=O

Average Molecular Weight

308.4986

Monoisotopic Molecular Weight

308.271530396

Classification

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
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

Unsaturated fatty acids (LMFA01030130 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	6.251
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 77.87%; H 11.76%; O 10.37%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-1197000000-c8a88cac464d8da3de02	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08nd-5691000000-0e2e66ae00159a49789e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002g-9850000000-5d76585d2c7995b99bd5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0029000000-23b2861e9f3fd3c3657e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2079000000-e4ab7822fbaa8658afdb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9140000000-7a6973c888927ebba137	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB05060

CRC / DFC (Dictionary of Food Compounds) ID

BFQ39-L:HJL12-P

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (Z,Z)-11,14-Eicosadienoic acid (FDB012619)

Structure for FDB012619 ((Z,Z)-11,14-Eicosadienoic acid)