ChemFOnt: Showing chemical card for 2-Hydroxy-22-methyltetracosanoic acid (CFc000021776)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:42 UTC

Chemfont ID

CFc000021776

Molecule Identification

Common Name

2-Hydroxy-22-methyltetracosanoic acid

Definition

2-Hydroxy-22-methyltetracosanoic acid is found in lanolin wool fat.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-22-methyltetracosanoate	Generator

Chemical Formula

C₂₅H₅₀O₃

Average Molecular Weight

398.6627

Monoisotopic Molecular Weight

398.375995466

IUPAC Name

2-hydroxy-22-methyltetracosanoic acid

Traditional Name

2-hydroxy-22-methyltetracosanoic acid

CAS Registry Number

52900-16-0

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C25H50O3/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(26)25(27)28/h23-24,26H,3-22H2,1-2H3,(H,27,28)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0040909)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040909)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040909)

Source

Endogenous

Endogenous (HMDB: HMDB0040909)

Animal

Animal (HMDB: HMDB0040909)

Exogenous

Food

Food (HMDB: HMDB0040909)

Exogenous (HMDB: HMDB0040909)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040909)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040909)

Lipid metabolism pathway (HMDB: HMDB0040909)

Biochemical process

Lipid transport (HMDB: HMDB0040909)

Role

Biological role

Energy source (HMDB: HMDB0040909)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040909)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.7e-05 g/L	ALOGPS
logP	9.28	ALOGPS
logP	9.23	ChemAxon
logS	-6.8	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	22	ChemAxon
Refractivity	119.93 m³·mol⁻¹	ChemAxon
Polarizability	54.08 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

HMDB0040909

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020746

KNApSAcK ID

Not Available

Chemspider ID

10473686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427392

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-22-methyltetracosanoic acid (CFc000021776)

MOL for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)

3D MOL for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)

3D SDF for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)

3D-SDF for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)

PDB for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)

3D PDB for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)

SMILES for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)

INCHI for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)

Structure for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)

3D Structure for CFc000021776 (2-Hydroxy-22-methyltetracosanoic acid)