ChemFOnt: Showing chemical card for 14-oxo-DoHE(1-) (CFc000043097)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:59 UTC

Chemfont ID

CFc000043097

Molecule Identification

Common Name

14-oxo-DoHE(1-)

Definition

14-oxo-DoHE(1-) is also known as 14-oxo-(4Z,7Z,10Z,12E,16Z,19Z)-Docosahexaenoate. 14-oxo-DoHE(1-) is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14-Oxodocosa-4,7,10,12,16,19-hexaenoate	HMDB
14-oxo-(4Z,7Z,10Z,12E,16Z,19Z)-Docosahexaenoate	HMDB
14-oxo-(4Z,7Z,10Z,12E,16Z,19Z)-Docosahexaenoic acid	HMDB

Chemical Formula

C₂₂H₃₀O₃

Average Molecular Weight

342.479

Monoisotopic Molecular Weight

342.219494826

IUPAC Name

14-oxodocosa-4,7,10,12,16,19-hexaenoic acid

Traditional Name

14-oxodocosa-4,7,10,12,16,19-hexaenoic acid

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC(=O)C=CC=CCC=CCC=CCCC(O)=O

InChI Identifier

InChI=1S/C22H30O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19H,2,5,8-9,17-18,20H2,1H3,(H,24,25)

InChI Key

CTOFGDVNVOUNPL-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
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
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: HMDB0062685)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0006 g/L	ALOGPS
logP	5.95	ALOGPS
logP	5.93	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	112.01 m³·mol⁻¹	ChemAxon
Polarizability	39.87 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

HMDB0062685

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

163073674

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 14-oxo-DoHE(1-) (CFc000043097)

MOL for CFc000043097 (14-oxo-DoHE(1-))

3D MOL for CFc000043097 (14-oxo-DoHE(1-))

3D SDF for CFc000043097 (14-oxo-DoHE(1-))

3D-SDF for CFc000043097 (14-oxo-DoHE(1-))

PDB for CFc000043097 (14-oxo-DoHE(1-))

3D PDB for CFc000043097 (14-oxo-DoHE(1-))

SMILES for CFc000043097 (14-oxo-DoHE(1-))

INCHI for CFc000043097 (14-oxo-DoHE(1-))

Structure for CFc000043097 (14-oxo-DoHE(1-))

3D Structure for CFc000043097 (14-oxo-DoHE(1-))