ChemFOnt: Showing chemical card for 2,4,7-Decatrienoic acid (CFc000016246)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:44 UTC

Chemfont ID

CFc000016246

Molecule Identification

Common Name

2,4,7-Decatrienoic acid

Definition

2,4,7-Decatrienoic acid is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]").

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,7-Decatrienoate	Generator
2,4,7-Decatrienoic acid, ethyl ester	HMDB
Ethyl 2,4,7-decatrienoate	HMDB

Chemical Formula

C₁₀H₁₄O₂

Average Molecular Weight

166.217

Monoisotopic Molecular Weight

166.099379692

IUPAC Name

(2E,4E,7E)-deca-2,4,7-trienoic acid

Traditional Name

(2E,4E,7E)-deca-2,4,7-trienoic acid

CAS Registry Number

78417-28-4

SMILES

CC\C=C\C\C=C\C=C\C(O)=O

InChI Identifier

InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3+,7-6+,9-8+

InChI Key

VNIDZLOWFDROIW-SIRUGEDZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-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

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0035235)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035235)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035235)

Source

Endogenous

Endogenous (HMDB: HMDB0035235)

Animal

Animal (HMDB: HMDB0035235)

Exogenous

Food

Food (HMDB: HMDB0035235)

Exogenous (HMDB: HMDB0035235)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035235)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035235)

Lipid metabolism pathway (HMDB: HMDB0035235)

Biochemical process

Lipid transport (HMDB: HMDB0035235)

Role

Biological role

Energy source (HMDB: HMDB0035235)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035235)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.098 g/L	ALOGPS
logP	3.3	ALOGPS
logP	2.86	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.88	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	5	ChemAxon
Refractivity	52.8 m³·mol⁻¹	ChemAxon
Polarizability	19.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035235

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013892

KNApSAcK ID

Not Available

Chemspider ID

13953349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18916326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,7-Decatrienoic acid (CFc000016246)

MOL for CFc000016246 (2,4,7-Decatrienoic acid)

3D MOL for CFc000016246 (2,4,7-Decatrienoic acid)

3D SDF for CFc000016246 (2,4,7-Decatrienoic acid)

3D-SDF for CFc000016246 (2,4,7-Decatrienoic acid)

PDB for CFc000016246 (2,4,7-Decatrienoic acid)

3D PDB for CFc000016246 (2,4,7-Decatrienoic acid)

SMILES for CFc000016246 (2,4,7-Decatrienoic acid)

INCHI for CFc000016246 (2,4,7-Decatrienoic acid)

Structure for CFc000016246 (2,4,7-Decatrienoic acid)

3D Structure for CFc000016246 (2,4,7-Decatrienoic acid)