ChemFOnt: Showing chemical card for 15-Docosenoic acid (CFc000281795)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:32 UTC

Chemfont ID

CFc000281795

Molecule Identification

Common Name

15-Docosenoic acid

Definition

15-docosenoic acid is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 15-docosenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 15-docosenoic acid can be found in peanut, which makes 15-docosenoic acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Docos-15-enoate	Generator
15-Docosenoate	Generator

Chemical Formula

C₂₂H₄₂O₂

Average Molecular Weight

338.576

Monoisotopic Molecular Weight

338.318480592

IUPAC Name

docos-15-enoic acid

Traditional Name

docos-15-enoic acid

CAS Registry Number

None

SMILES

CCCCCCC=CCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8H,2-6,9-21H2,1H3,(H,23,24)

InChI Key

KPGGPQIHJCHVLZ-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: HMDB0302279)

Food

Nut

Peanut (FooDB: FOOD00016)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	8.97	ALOGPS
logP	8.56	ChemAxon
logS	-7.2	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	19	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	46.24 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

HMDB0302279

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004009

KNApSAcK ID

Not Available

Chemspider ID

21231886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53440328

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 15-Docosenoic acid (CFc000281795)

MOL for CFc000281795 (15-Docosenoic acid)

3D MOL for CFc000281795 (15-Docosenoic acid)

3D SDF for CFc000281795 (15-Docosenoic acid)

3D-SDF for CFc000281795 (15-Docosenoic acid)

PDB for CFc000281795 (15-Docosenoic acid)

3D PDB for CFc000281795 (15-Docosenoic acid)

SMILES for CFc000281795 (15-Docosenoic acid)

INCHI for CFc000281795 (15-Docosenoic acid)

Structure for CFc000281795 (15-Docosenoic acid)

3D Structure for CFc000281795 (15-Docosenoic acid)