ChemFOnt: Showing chemical card for (22alpha)-hydroxy-campesterol (CFc000283473)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:46 UTC

Chemfont ID

CFc000283473

Molecule Identification

Common Name

(22alpha)-hydroxy-campesterol

Definition

(22alpha)-hydroxy-campesterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (22alpha)-hydroxy-campesterol can be found in a number of food items such as plains prickly pear, european cranberry, roman camomile, and caraway, which makes (22alpha)-hydroxy-campesterol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(22a)-Hydroxy-campesterol	Generator
(22Α)-hydroxy-campesterol	Generator

Chemical Formula

C₂₈H₄₈O₂

Average Molecular Weight

416.69

Monoisotopic Molecular Weight

416.365430786

IUPAC Name

14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-19,21-26,29-30H,8-16H2,1-6H3

InChI Key

LSZJAIFORSLKOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergostane-skeleton
Ergosterol-skeleton
Dihydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
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-3943 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00044 g/L	ALOGPS
logP	5.62	ALOGPS
logP	6.09	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.61	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	126.76 m³·mol⁻¹	ChemAxon
Polarizability	52.48 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

HMDB0303957

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030097

KNApSAcK ID

Not Available

Chemspider ID

24784761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73192390

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (22alpha)-hydroxy-campesterol (CFc000283473)

MOL for CFc000283473 ((22alpha)-hydroxy-campesterol)

3D MOL for CFc000283473 ((22alpha)-hydroxy-campesterol)

3D SDF for CFc000283473 ((22alpha)-hydroxy-campesterol)

3D-SDF for CFc000283473 ((22alpha)-hydroxy-campesterol)

PDB for CFc000283473 ((22alpha)-hydroxy-campesterol)

3D PDB for CFc000283473 ((22alpha)-hydroxy-campesterol)

SMILES for CFc000283473 ((22alpha)-hydroxy-campesterol)

INCHI for CFc000283473 ((22alpha)-hydroxy-campesterol)

Structure for CFc000283473 ((22alpha)-hydroxy-campesterol)

3D Structure for CFc000283473 ((22alpha)-hydroxy-campesterol)