ChemFOnt: Showing chemical card for 2-hydroxypentacosanoic acid (CFc000163982)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:16 UTC

Chemfont ID

CFc000163982

Molecule Identification

Common Name

2-hydroxypentacosanoic acid

Definition

2-hydroxypentacosanoic 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. 2-hydroxypentacosanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxypentacosanoate	Generator

Chemical Formula

C₂₅H₅₀O₃

Average Molecular Weight

398.672

Monoisotopic Molecular Weight

398.37599547

IUPAC Name

2-hydroxypentacosanoic acid

Traditional Name

2-hydroxypentacosanoic acid

CAS Registry Number

58394-60-8

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C25H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25(27)28/h24,26H,2-23H2,1H3,(H,27,28)

InChI Key

CUSDWPFQTXVFJL-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
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid anion (CHEBI:84860 )
2-hydroxy fatty acid (CHEBI:84860 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.6e-05 g/L	ALOGPS
logP	9.23	ALOGPS
logP	9.39	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3.8	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	23	ChemAxon
Refractivity	119.98 m³·mol⁻¹	ChemAxon
Polarizability	54.42 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

HMDB0183692

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

CPD-8474

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11406885

PDB ID

Not Available

ChEBI ID

84860

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxypentacosanoic acid (CFc000163982)

MOL for CFc000163982 (2-hydroxypentacosanoic acid)

3D MOL for CFc000163982 (2-hydroxypentacosanoic acid)

3D SDF for CFc000163982 (2-hydroxypentacosanoic acid)

3D-SDF for CFc000163982 (2-hydroxypentacosanoic acid)

PDB for CFc000163982 (2-hydroxypentacosanoic acid)

3D PDB for CFc000163982 (2-hydroxypentacosanoic acid)

SMILES for CFc000163982 (2-hydroxypentacosanoic acid)

INCHI for CFc000163982 (2-hydroxypentacosanoic acid)

Structure for CFc000163982 (2-hydroxypentacosanoic acid)

3D Structure for CFc000163982 (2-hydroxypentacosanoic acid)