ChemFOnt: Showing chemical card for (E,E)-11,13-Octadecadien-9-ynoic acid (CFc000015454)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:37 UTC

Chemfont ID

CFc000015454

Molecule Identification

Common Name

(E,E)-11,13-Octadecadien-9-ynoic acid

Definition

(E,E)-11,13-Octadecadien-9-ynoic acid is found in fruits. (E,E)-11,13-Octadecadien-9-ynoic acid is a constituent of the root lipids of the famine food Ximenia americana. Also from Santalum acuminatum (quandong)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e,e)-11,13-Octadecadien-9-ynoate	Generator
(11Z,13E)-Octadeca-11,13-dien-9-ynoate	HMDB

Chemical Formula

C₁₈H₂₈O₂

Average Molecular Weight

276.4137

Monoisotopic Molecular Weight

276.20893014

IUPAC Name

(11Z,13E)-octadeca-11,13-dien-9-ynoic acid

Traditional Name

(11Z,13E)-octadeca-11,13-dien-9-ynoic acid

CAS Registry Number

None

SMILES

CCCC\C=C\C=C/C#CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-8H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-

InChI Key

ONYHYSLZNLJFHX-MDAAKZFYSA-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
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

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0034382)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034382)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034382)

Source

Endogenous

Endogenous (HMDB: HMDB0034382)

Plant

Plant (HMDB: HMDB0034382)

Animal

Animal (HMDB: HMDB0034382)

Exogenous

Food

Food (HMDB: HMDB0034382)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0034382)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034382)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034382)

Lipid metabolism pathway (HMDB: HMDB0034382)

Cellular process

Cell signaling (HMDB: HMDB0034382)

Biochemical process

Lipid transport (HMDB: HMDB0034382)

Role

Biological role

Energy source (HMDB: HMDB0034382)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034382)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0008 g/L	ALOGPS
logP	6.17	ALOGPS
logP	6.01	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.65	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	87.88 m³·mol⁻¹	ChemAxon
Polarizability	35.23 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

External Links

HMDB ID

HMDB0034382

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012763

KNApSAcK ID

Not Available

Chemspider ID

30777053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751554

PDB ID

Not Available

ChEBI ID

171733

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (E,E)-11,13-Octadecadien-9-ynoic acid (CFc000015454)

MOL for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)

3D MOL for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)

3D SDF for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)

3D-SDF for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)

PDB for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)

3D PDB for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)

SMILES for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)

INCHI for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)

Structure for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)

3D Structure for CFc000015454 ((E,E)-11,13-Octadecadien-9-ynoic acid)