ChemFOnt: Showing chemical card for (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate (CFc000042991)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:48 UTC

Chemfont ID

CFc000042991

Molecule Identification

Common Name

(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate

Definition

(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate is also known as (4Z,7Z,10Z,13Z,16Z,19Z)-DHA(1-) or C22:6(Omega-3) (1-). (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid	Generator
Docosa-4,7,10,13,16,19-hexaenoate	Generator

Chemical Formula

C₂₂H₃₂O₂

Average Molecular Weight

328.496

Monoisotopic Molecular Weight

328.24023027

IUPAC Name

docosa-4,7,10,13,16,19-hexaenoic acid

Traditional Name

docosa-4,7,10,13,16,19-hexaenoic acid

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O

InChI Identifier

InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)

InChI Key

MBMBGCFOFBJSGT-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

Not Available

Exogenous (HMDB: HMDB0062579)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	6.83	ALOGPS
logP	6.75	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.89	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	14	ChemAxon
Refractivity	111.39 m³·mol⁻¹	ChemAxon
Polarizability	39.96 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

HMDB0062579

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3144

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate (CFc000042991)

MOL for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)

3D MOL for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)

3D SDF for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)

3D-SDF for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)

PDB for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)

3D PDB for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)

SMILES for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)

INCHI for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)

Structure for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)

3D Structure for CFc000042991 ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate)