ChemFOnt: Showing chemical card for Docosa-2,4,6,8,10-pentaenoic acid (CFc000231094)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:11 UTC

Chemfont ID

CFc000231094

Molecule Identification

Common Name

Docosa-2,4,6,8,10-pentaenoic acid

Definition

Docosapentaenoic acid, also known as docosapentaenoate, 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 Docosapentaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Docosapentaenoate	Generator

Chemical Formula

C₂₂H₃₄O₂

Average Molecular Weight

330.5042

Monoisotopic Molecular Weight

330.255880332

IUPAC Name

docosa-2,4,6,8,10-pentaenoic acid

Traditional Name

docosa-2,4,6,8,10-pentaenoic acid

CAS Registry Number

25448-00-4

SMILES

CCCCCCCCCCCC=CC=CC=CC=CC=CC(O)=O

InChI Identifier

InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24)

InChI Key

YEKFYCQGYMVFKR-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	4.2e-05 g/L	ALOGPS
logP	7.8	ALOGPS
logP	7.47	ChemAxon
logS	-6.9	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	15	ChemAxon
Refractivity	110.25 m³·mol⁻¹	ChemAxon
Polarizability	43.77 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

HMDB0251562

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022774

KNApSAcK ID

Not Available

Chemspider ID

26516293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Docosapentaenoic acid

METLIN ID

Not Available

PubChem Compound

3035421

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Docosa-2,4,6,8,10-pentaenoic acid (CFc000231094)

MOL for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)

3D MOL for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)

3D SDF for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)

3D-SDF for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)

PDB for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)

3D PDB for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)

SMILES for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)

INCHI for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)

Structure for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)

3D Structure for CFc000231094 (Docosa-2,4,6,8,10-pentaenoic acid)