ChemFOnt: Showing chemical card for 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid (CFc000225792)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:30 UTC

Chemfont ID

CFc000225792

Molecule Identification

Common Name

3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid

Definition

3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid, also known as 3a,12b-dihydroxy-5a-cholan-24-Oate or deoxycholate, 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. Based on a literature review a significant number of articles have been published on 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3a,12b-Dihydroxy-5a-cholan-24-Oate	Generator
3a,12b-Dihydroxy-5a-cholan-24-Oic acid	Generator
3alpha,12beta-Dihydroxy-5alpha-cholan-24-Oate	Generator
3Α,12β-dihydroxy-5α-cholan-24-Oate	Generator
3Α,12β-dihydroxy-5α-cholan-24-Oic acid	Generator
Deoxycholate	HMDB

Chemical Formula

C₂₄H₄₀O₄

Average Molecular Weight

392.572

Monoisotopic Molecular Weight

392.292659768

IUPAC Name

4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

Traditional Name

4-{5,16-dihydroxy-2,15-dimethyltetracyclo[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)C3CC(O)C12C

InChI Identifier

InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)

InChI Key

KXGVEGMKQFWNSR-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

Dihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	3.3	ALOGPS
logP	3.79	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.2 m³·mol⁻¹	ChemAxon
Polarizability	46.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246256

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012780

KNApSAcK ID

Not Available

Chemspider ID

2881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Deoxycholic acid

METLIN ID

Not Available

PubChem Compound

2987

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid (CFc000225792)

MOL for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D MOL for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D SDF for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D-SDF for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

PDB for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D PDB for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

SMILES for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

INCHI for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

Structure for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D Structure for CFc000225792 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)