ChemFOnt: Showing chemical card for 15-hydroxyicosanoic acid (CFc000042081)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:24 UTC

Chemfont ID

CFc000042081

Molecule Identification

Common Name

15-hydroxyicosanoic acid

Definition

15-Hydroxyicosanoic acid is a long-chain hydroxy fatty acid. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
15-Hydroxyicosanoate	Generator
15-Hydroxyeicosanoic acid	HMDB
15-Hydroxyeicosanoic acid, (S)-isomer	HMDB

Chemical Formula

C₂₀H₄₀O₃

Average Molecular Weight

328.5298

Monoisotopic Molecular Weight

328.297745146

IUPAC Name

15-hydroxyicosanoic acid

Traditional Name

15-hydroxyicosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H40O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)

InChI Key

BLERHOKJGPAHCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061665)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0008 g/L	ALOGPS
logP	7.51	ALOGPS
logP	6.65	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	97.16 m³·mol⁻¹	ChemAxon
Polarizability	43.72 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

HMDB0061665

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

115323

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 15-hydroxyicosanoic acid (CFc000042081)

MOL for CFc000042081 (15-hydroxyicosanoic acid)

3D MOL for CFc000042081 (15-hydroxyicosanoic acid)

3D SDF for CFc000042081 (15-hydroxyicosanoic acid)

3D-SDF for CFc000042081 (15-hydroxyicosanoic acid)

PDB for CFc000042081 (15-hydroxyicosanoic acid)

3D PDB for CFc000042081 (15-hydroxyicosanoic acid)

SMILES for CFc000042081 (15-hydroxyicosanoic acid)

INCHI for CFc000042081 (15-hydroxyicosanoic acid)

Structure for CFc000042081 (15-hydroxyicosanoic acid)

3D Structure for CFc000042081 (15-hydroxyicosanoic acid)