ChemFOnt: Showing chemical card for (6alpha)-hydroxycampestanol (CFc000283496)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:49 UTC

Chemfont ID

CFc000283496

Molecule Identification

Common Name

(6alpha)-hydroxycampestanol

Definition

(6alpha)-hydroxycampestanol 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 (6alpha)-hydroxycampestanol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (6alpha)-hydroxycampestanol can be found in a number of food items such as lentils, pineapple, other cereal product, and green vegetables, which makes (6alpha)-hydroxycampestanol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6a)-Hydroxycampestanol	Generator
(6Α)-hydroxycampestanol	Generator

Chemical Formula

C₂₈H₅₀O₂

Average Molecular Weight

418.706

Monoisotopic Molecular Weight

418.38108085

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-diol

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-diol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3

InChI Key

XOCKKQKIUYNBRG-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
6-hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a brassinosteroids (CPD-711 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.9e-05 g/L	ALOGPS
logP	5.74	ALOGPS
logP	6.5	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.91 m³·mol⁻¹	ChemAxon
Polarizability	53.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303980

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030130

KNApSAcK ID

Not Available

Chemspider ID

21232269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73229506

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (6alpha)-hydroxycampestanol (CFc000283496)

MOL for CFc000283496 ((6alpha)-hydroxycampestanol)

3D MOL for CFc000283496 ((6alpha)-hydroxycampestanol)

3D SDF for CFc000283496 ((6alpha)-hydroxycampestanol)

3D-SDF for CFc000283496 ((6alpha)-hydroxycampestanol)

PDB for CFc000283496 ((6alpha)-hydroxycampestanol)

3D PDB for CFc000283496 ((6alpha)-hydroxycampestanol)

SMILES for CFc000283496 ((6alpha)-hydroxycampestanol)

INCHI for CFc000283496 ((6alpha)-hydroxycampestanol)

Structure for CFc000283496 ((6alpha)-hydroxycampestanol)

3D Structure for CFc000283496 ((6alpha)-hydroxycampestanol)