ChemFOnt: Showing chemical card for campest-4-en-3beta-ol (CFc000283799)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:24 UTC

Chemfont ID

CFc000283799

Molecule Identification

Common Name

campest-4-en-3beta-ol

Definition

Campest-4-en-3beta-ol belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Campest-4-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Campest-4-en-3beta-ol can be found in a number of food items such as spirulina, alaska wild rhubarb, avocado, and nanking cherry, which makes campest-4-en-3beta-ol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Campest-4-en-3b-ol	Generator
Campest-4-en-3β-ol	Generator

Chemical Formula

C₂₈H₄₈O

Average Molecular Weight

400.691

Monoisotopic Molecular Weight

400.370516166

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-ol

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)CCC(C)C1CCC2C3CCC4=CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3

InChI Key

CPQUIAPJXYFMHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-4-steroid
Delta-4-steroid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a steroid (CPD-708 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	6.47	ALOGPS
logP	7.56	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	17.5	ChemAxon
pKa (Strongest Basic)	-1.7	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	5	ChemAxon
Refractivity	125.01 m³·mol⁻¹	ChemAxon
Polarizability	51.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304283

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030710

KNApSAcK ID

Not Available

Chemspider ID

24785622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73170035

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for campest-4-en-3beta-ol (CFc000283799)

MOL for CFc000283799 (campest-4-en-3beta-ol)

3D MOL for CFc000283799 (campest-4-en-3beta-ol)

3D SDF for CFc000283799 (campest-4-en-3beta-ol)

3D-SDF for CFc000283799 (campest-4-en-3beta-ol)

PDB for CFc000283799 (campest-4-en-3beta-ol)

3D PDB for CFc000283799 (campest-4-en-3beta-ol)

SMILES for CFc000283799 (campest-4-en-3beta-ol)

INCHI for CFc000283799 (campest-4-en-3beta-ol)

Structure for CFc000283799 (campest-4-en-3beta-ol)

3D Structure for CFc000283799 (campest-4-en-3beta-ol)