ChemFOnt: Showing chemical card for Hentriacontan-16-ol (CFc000282393)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:42 UTC

Chemfont ID

CFc000282393

Molecule Identification

Common Name

Hentriacontan-16-ol

Definition

Hentriacontan-16-ol is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, hentriacontan-16-ol is considered to be a fatty alcohol lipid molecule. Hentriacontan-16-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hentriacontan-16-ol can be found in common pea and pepper (spice), which makes hentriacontan-16-ol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
16-Hentriacontanol	ChEBI

Chemical Formula

C₃₁H₆₄O

Average Molecular Weight

452.8393

Monoisotopic Molecular Weight

452.49571667

IUPAC Name

hentriacontan-16-ol

Traditional Name

16-hentriacontanol

CAS Registry Number

1070-54-8

SMILES

CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3

InChI Key

CLDFUWPQRCVRHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty alcohol (CHEBI:35985 )
Fatty alcohols (LMFA05000091 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302877)

Food

Pulse

Pea

Common pea (FooDB: FOOD00141)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.56	ALOGPS
logP	12.86	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	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	28	ChemAxon
Refractivity	146.1 m³·mol⁻¹	ChemAxon
Polarizability	65.91 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

HMDB0302877

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006628

KNApSAcK ID

C00056412

Chemspider ID

7827766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9548843

PDB ID

Not Available

ChEBI ID

35985

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hentriacontan-16-ol (CFc000282393)

MOL for CFc000282393 (Hentriacontan-16-ol)

3D MOL for CFc000282393 (Hentriacontan-16-ol)

3D SDF for CFc000282393 (Hentriacontan-16-ol)

3D-SDF for CFc000282393 (Hentriacontan-16-ol)

PDB for CFc000282393 (Hentriacontan-16-ol)

3D PDB for CFc000282393 (Hentriacontan-16-ol)

SMILES for CFc000282393 (Hentriacontan-16-ol)

INCHI for CFc000282393 (Hentriacontan-16-ol)

Structure for CFc000282393 (Hentriacontan-16-ol)

3D Structure for CFc000282393 (Hentriacontan-16-ol)