ChemFOnt: Showing chemical card for 3-Oxo-5beta-cholanoic acid (CFc000284465)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:40 UTC

Chemfont ID

CFc000284465

Molecule Identification

Common Name

3-Oxo-5beta-cholanoic acid

Definition

3-Ketocholanic acid, also known as 3-ketocholanate, belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. Based on a literature review very few articles have been published on 3-Ketocholanic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Ketocholanate	Generator

Chemical Formula

C₂₄H₃₈O₃

Average Molecular Weight

374.565

Monoisotopic Molecular Weight

374.282095084

IUPAC Name

4-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

Traditional Name

4-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)

InChI Key

KIQFUORWRVZTHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00043 g/L	ALOGPS
logP	4.37	ALOGPS
logP	5.23	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.65 m³·mol⁻¹	ChemAxon
Polarizability	44.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304950

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

473110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

543448

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Oxo-5beta-cholanoic acid (CFc000284465)

MOL for CFc000284465 (3-Oxo-5beta-cholanoic acid)

3D MOL for CFc000284465 (3-Oxo-5beta-cholanoic acid)

3D SDF for CFc000284465 (3-Oxo-5beta-cholanoic acid)

3D-SDF for CFc000284465 (3-Oxo-5beta-cholanoic acid)

PDB for CFc000284465 (3-Oxo-5beta-cholanoic acid)

3D PDB for CFc000284465 (3-Oxo-5beta-cholanoic acid)

SMILES for CFc000284465 (3-Oxo-5beta-cholanoic acid)

INCHI for CFc000284465 (3-Oxo-5beta-cholanoic acid)

Structure for CFc000284465 (3-Oxo-5beta-cholanoic acid)

3D Structure for CFc000284465 (3-Oxo-5beta-cholanoic acid)