ChemFOnt: Showing chemical card for 1-Pentacosanol (CFc000281894)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:44 UTC

Chemfont ID

CFc000281894

Molecule Identification

Common Name

1-Pentacosanol

Definition

1-pentacosanol, also known as N-pentacosyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 1-pentacosanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1-pentacosanol can be synthesized from pentacosane. 1-pentacosanol can also be synthesized into 24-methylpentacosan-1-ol. 1-pentacosanol can be found in black elderberry and brussel sprouts, which makes 1-pentacosanol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Pentacosanol	ChEBI
N-Pentacosyl alcohol	ChEBI
N-Pentakosylalkohol	ChEBI
Pentacosyl alcohol	ChEBI
Pentacosylalkohol	ChEBI

Chemical Formula

C₂₅H₅₂O

Average Molecular Weight

368.6798

Monoisotopic Molecular Weight

368.401816286

IUPAC Name

pentacosan-1-ol

Traditional Name

pentacosan-1-ol

CAS Registry Number

26040-98-2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3

InChI Key

IACKKVBKKNJZGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:78427 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302378)

Food

Vegetable

Cabbage

Brussel sprouts (FooDB: FOOD00032)

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	9.83	ALOGPS
logP	10.14	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	118.76 m³·mol⁻¹	ChemAxon
Polarizability	53.66 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

HMDB0302378

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004332

KNApSAcK ID

Not Available

Chemspider ID

83283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92247

PDB ID

Not Available

ChEBI ID

78427

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Pentacosanol (CFc000281894)

MOL for CFc000281894 (1-Pentacosanol)

3D MOL for CFc000281894 (1-Pentacosanol)

3D SDF for CFc000281894 (1-Pentacosanol)

3D-SDF for CFc000281894 (1-Pentacosanol)

PDB for CFc000281894 (1-Pentacosanol)

3D PDB for CFc000281894 (1-Pentacosanol)

SMILES for CFc000281894 (1-Pentacosanol)

INCHI for CFc000281894 (1-Pentacosanol)

Structure for CFc000281894 (1-Pentacosanol)

3D Structure for CFc000281894 (1-Pentacosanol)