Showing Compound alpha-Eleostearic acid (FDB012466)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:11 UTC

Update date

2019-11-26 03:06:51 UTC

Primary ID

FDB012466

Secondary Accession Numbers

FDB002945

Chemical Information

FooDB Name

alpha-Eleostearic acid

Description

Punicic acid, also known as 9t,11C,13t-CLN or punicate, 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. Based on a literature review a significant number of articles have been published on Punicic acid.

CAS Number

544-72-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(9E,11Z,13E)-9,11,13-Octadecatrienoate	Generator
(9e,11Z,13e)-9,11,13-Octadecatrienoate	Generator
(9E,11Z,13E)-9,11,13-Octadecatrienoic acid	ChEBI
(9E,11Z,13E)-9,11,13-octadecatrienoic acid	biospider
(9E,11Z,13E)-octadeca-9,11,13-trienoic acid	biospider
(9Z,11E,13E)-9,11,13-Octadecatrienoic acid	biospider
(9Z,11E,13E)-Octadecatrienoic acid	biospider
(9Z,11E,13Z)-Octadeca-9,11,13-trienoic acid	HMDB
(e,Z,e)-9,11,13-Octadecatrienoate	Generator
(e,Z,e)-9,11,13-Octadecatrienoic acid	ChEBI

Showing 1 to 10 of 72 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00024 g/L	ALOGPS
logP	6.65	ALOGPS
logP	6.06	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.99	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	13	ChemAxon
Refractivity	89.64 m³·mol⁻¹	ChemAxon
Polarizability	35.91 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

C18H30O2

IUPAC name

(9E,11Z,13E)-octadeca-9,11,13-trienoic acid

InChI Identifier

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-,10-9+

InChI Key

CUXYLFPMQMFGPL-MRZTUZPCSA-N

Isomeric SMILES

CCCC\C=C\C=C/C=C/CCCCCCCC(O)=O

Average Molecular Weight

278.4296

Monoisotopic Molecular Weight

278.224580204

Classification

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
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

9,11,13-octadecatrienoic acid (CHEBI:38383 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Cucurbitaceae

Biological location:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 77.65%; H 10.86%; O 11.49%	DFC
Melting Point	Mp 49-49.2°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Punicic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-8960000000-59c083671232b201abc8	Spectrum
Predicted GC-MS	Punicic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-009j-8922000000-a833082a5dc1b9b8fef6	Spectrum
Predicted GC-MS	Punicic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-0090000000-88ce0b28b56f5ae5db9d	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02u0-6590000000-30f95b4c2d9566284c4e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-8930000000-fe0898dc5088e651e220	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-9017290211373e0fd968	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-1090000000-f71ec81e19ca9b6622af	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9230000000-97b44baaf23d3bde3d46	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-12da14b99ffff5280158	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-1090000000-e58964825ceee9b9ae45	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9510000000-6e24c220dbce17f77c3e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-4690000000-76ea346646e2d3f7b75c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0536-9810000000-b47f33760bad1f74f7dc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ox-9100000000-f5a89343e9ef6aafee09	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

20118304

ChEMBL ID

Not Available

KEGG Compound ID

C08364

Pubchem Compound ID

12309425

Pubchem Substance ID

Not Available

ChEBI ID

38383

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30963

CRC / DFC (Dictionary of Food Compounds) ID

HHC08-L:HHC52-U

EAFUS ID

Not Available

Dr. Duke ID

ALPHA-ELEOSTEARIC-ACID|ALPHA-ELAEOSTEARIC-ACID

BIGG ID

Not Available

KNApSAcK ID

C00001216

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

Bitter gourd	11815.100 - 11815.100	11815.100	DUKE

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
anti feedant			DUKE
insecticide	24852	Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE