ChemFOnt: Showing chemical card for 13,16,19-Docosatrienoic acid (CFc000224058)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:13 UTC

Chemfont ID

CFc000224058

Molecule Identification

Common Name

13,16,19-Docosatrienoic acid

Definition

docosa-13,16,19-trienoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on docosa-13,16,19-trienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Docosa-13,16,19-trienoate	Generator
Docosatrienoate	Generator

Chemical Formula

C₂₂H₃₈O₂

Average Molecular Weight

334.544

Monoisotopic Molecular Weight

334.287180464

IUPAC Name

docosa-13,16,19-trienoic acid

Traditional Name

13,16,19-docosatrienoic acid

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)

InChI Key

WBBQTNCISCKUMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very 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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.4e-05 g/L	ALOGPS
logP	7.92	ALOGPS
logP	7.84	ChemAxon
logS	-7	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	17	ChemAxon
Refractivity	108.04 m³·mol⁻¹	ChemAxon
Polarizability	43.28 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

HMDB0244522

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3146

PDB ID

Not Available

ChEBI ID

92029

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 13,16,19-Docosatrienoic acid (CFc000224058)

MOL for CFc000224058 (13,16,19-Docosatrienoic acid)

3D MOL for CFc000224058 (13,16,19-Docosatrienoic acid)

3D SDF for CFc000224058 (13,16,19-Docosatrienoic acid)

3D-SDF for CFc000224058 (13,16,19-Docosatrienoic acid)

PDB for CFc000224058 (13,16,19-Docosatrienoic acid)

3D PDB for CFc000224058 (13,16,19-Docosatrienoic acid)

SMILES for CFc000224058 (13,16,19-Docosatrienoic acid)

INCHI for CFc000224058 (13,16,19-Docosatrienoic acid)

Structure for CFc000224058 (13,16,19-Docosatrienoic acid)

3D Structure for CFc000224058 (13,16,19-Docosatrienoic acid)