ChemFOnt: Showing chemical card for 3beta-Hydroxy-5-cholestenal (CFc000040586)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:09 UTC

Chemfont ID

CFc000040586

Molecule Identification

Common Name

3beta-Hydroxy-5-cholestenal

Definition

This compound belongs to the family of Monohydroxy Bile Acids, Alcohols and Derivatives. These are bile acids, alcohols or any of their derivatives bearing an hydroxyl group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3b-Hydroxy-5-cholestenal	Generator
3Β-hydroxy-5-cholestenal	Generator

Chemical Formula

C₂₇H₄₄O₂

Average Molecular Weight

400.6371

Monoisotopic Molecular Weight

400.334130652

IUPAC Name

(2R,6R)-6-[(1R,2R,5S,10R,11R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptanal

Traditional Name

(2R,6R)-6-[(1R,2R,5S,10R,11R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptanal

CAS Registry Number

Not Available

SMILES

C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C=O

InChI Identifier

InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t18-,19-,21+,22-,23-,24-,25-,26+,27-/m1/s1

InChI Key

JUGXQEJPWDYOJV-CYDOCGOVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

27-oxosteroid
26-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
3-hydroxy-delta-5-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060131)

Source

Exogenous

Exogenous (HMDB: HMDB0060131)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.0e-05 g/L	ALOGPS
logP	6.08	ALOGPS
logP	5.89	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	16.07	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.38 m³·mol⁻¹	ChemAxon
Polarizability	49.77 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0060131

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30778548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769839

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3beta-Hydroxy-5-cholestenal (CFc000040586)

MOL for CFc000040586 (3beta-Hydroxy-5-cholestenal)

3D MOL for CFc000040586 (3beta-Hydroxy-5-cholestenal)

3D SDF for CFc000040586 (3beta-Hydroxy-5-cholestenal)

3D-SDF for CFc000040586 (3beta-Hydroxy-5-cholestenal)

PDB for CFc000040586 (3beta-Hydroxy-5-cholestenal)

3D PDB for CFc000040586 (3beta-Hydroxy-5-cholestenal)

SMILES for CFc000040586 (3beta-Hydroxy-5-cholestenal)

INCHI for CFc000040586 (3beta-Hydroxy-5-cholestenal)

Structure for CFc000040586 (3beta-Hydroxy-5-cholestenal)

3D Structure for CFc000040586 (3beta-Hydroxy-5-cholestenal)