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    CAS 41945-48-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Bile salt, Chebi:22868, C01558
    Molecular Formula
    C24H40O5
    Molecular Weight
    408.6  g/mol
    InChI Key
    BHQCQFFYRZLCQQ-UMZBRFQRSA-N
    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

    2D Structure

    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.)