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Also known as: Bile salt, Chebi:22868, C01558
Molecular Formula
C24H40O5
Molecular Weight
408.6  g/mol
InChI Key
BHQCQFFYRZLCQQ-UMZBRFQRSA-N

CAS 41945-48-6
Steroid acids and salts. The primary bile acids are derived from cholesterol in the liver and usually conjugated with glycine or taurine. The secondary bile acids are further modified by bacteria in the intestine. They play an important role in the digestion and absorption of fat. They have also been used pharmacologically, especially in the treatment of gallstones.
1 2D Structure

CAS 41945-48-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
2.1.2 InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1
2.1.3 InChI Key
BHQCQFFYRZLCQQ-UMZBRFQRSA-N
2.1.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
2.1.5 Isomeric SMILES
CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Acid, Bile

2. Acids, Bile

3. Bile Acids

4. Bile Acids And Salts

5. Bile Salt

6. Bile Salts

7. Salt, Bile

8. Salts, Bile

2.2.2 Depositor-Supplied Synonyms

1. Bile Salt

2. Chebi:22868

3. C01558

2.2.3 Other Synonyms

1. 41945-48-6

2.3 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 408.6 g/mol
Molecular Formula C24H40O5
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area98
Heavy Atom Count29
Formal Charge0
Complexity637
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Gastrointestinal Agents

Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion. (See all compounds classified as Gastrointestinal Agents.)


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