ChemFOnt: Showing chemical card for (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid (CFc000320457)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:45 UTC

Chemfont ID

CFc000320457

Molecule Identification

Common Name

(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid

Definition

7,10,13,16,19-Docosapentaenoic acid, also known as docosapentaenoic acid (C22:5 N6) or docosa-4,7,10,13,16-pentaenoic 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. 7,10,13,16,19-Docosapentaenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7,10,13,16,19-Docosapentaenoate	Generator
(all-Z)-7, 10, 13, 16, 19-Docosapentaenoic acid	MeSH
7,10,13,16,19-Docosapentaenoic acid, (Z,Z,Z,Z,e)-isomer	MeSH
7,10,13,16,19-Docosapentaenoic acid, lithium salt	MeSH
Docosa-4,7,10,13,16-pentaenoic acid	MeSH
Docosapentaenoic acid, (all Z)-isomer	MeSH
4,7,10,13,16-Docosapentaenoic acid	MeSH
cis-7,10,13,16,19-Docosapentaenoic acid	MeSH
Docosa-4,7,10,13,16-pentaenoic acid 5-(14)C-labeled CPD, (all-Z)-isomer	MeSH
Docosapentaenoic acid (C22:5 N6)	MeSH
Clupanodonic acid	MeSH
Docosapentaenoic acid	MeSH
7,10,13,16,19-Docosapentaenoic acid, (all-Z)-isomer	MeSH
7,10,13,16,19-Docosapentaenoic acid, lithium salt, (all-Z)-isomer	MeSH
Docosa-4,7,10,13,16-pentaenoic acid, (all-Z)-isomer	MeSH
Docosapentaenoic acid (C22:5 N3)	MeSH
Osbond acid	MeSH

Chemical Formula

C₂₂H₃₄O₂

Average Molecular Weight

330.512

Monoisotopic Molecular Weight

330.255880335

IUPAC Name

(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid

Traditional Name

(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid

CAS Registry Number

Not Available

SMILES

CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCCCC(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/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+,13-12+,16-15+

InChI Key

YUFFSWGQGVEMMI-RCHUDCCISA-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

Unsaturated fatty acids (LMFA01030184 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	7.08	ALOGPS
logP	7.11	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.96	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	110.27 m³·mol⁻¹	ChemAxon
Polarizability	40.38 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4445977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282850

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid (CFc000320457)

MOL for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)

3D MOL for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)

3D SDF for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)

3D-SDF for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)

PDB for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)

3D PDB for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)

SMILES for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)

INCHI for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)

Structure for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)

3D Structure for CFc000320457 ((7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid)