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    Taurodeoxycholic Acid

    ACTIVE PHARMA INGREDIENTS

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    PharmaCompass
    $ API Ref.Price (USD/KG) : 4,488Xls

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    2D Structure
    Also known as: 1180-95-6, Taurodeoxycholate sodium salt, Taurodeoxycholic acid sodium salt, Sodium taurodeoxylate, Taurodeoxycholate (sodium salt), 5pe424s83l
    Molecular Formula
    C26H44NNaO6S
    Molecular Weight
    521.7  g/mol
    InChI Key
    YXHRQQJFKOHLAP-FVCKGWAHSA-M
    FDA UNII
    5PE424S83L
    A bile salt formed in the liver by conjugation of deoxycholate with taurine, usually as the sodium salt. It is used as a cholagogue and choleretic, also industrially as a fat emulsifier.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
    2.1.2 InChI
    InChI=1S/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1
    2.1.3 InChI Key
    YXHRQQJFKOHLAP-FVCKGWAHSA-M
    2.1.4 Canonical SMILES
    CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    5PE424S83L
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Acid, Taurodeoxycholic

    2. Deoxycholate, Taurine

    3. Deoxycholyltaurine

    4. Taurine Deoxycholate

    5. Taurodeoxycholate

    6. Taurodeoxycholate, Sodium

    7. Taurodeoxycholic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 1180-95-6

    2. Taurodeoxycholate Sodium Salt

    3. Taurodeoxycholic Acid Sodium Salt

    4. Sodium Taurodeoxylate

    5. Taurodeoxycholate (sodium Salt)

    6. 5pe424s83l

    7. Sodium;2-[[(4r)-4-[(3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate

    8. Taurodeoxycholic Acid Sodium Salt Hydrate

    9. Sodium 2-((r)-4-((3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate

    10. Taurodeoxycholic Acid Sodium

    11. Unii-5pe424s83l

    12. Mfcd00003671

    13. Einecs 214-652-0

    14. Akos016009415

    15. Cs-w006298

    16. Ac-34550

    17. Sodium 2-(((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)amino)ethane-1-sulphonate

    18. Hy-128853

    19. S-6561

    20. A836010

    21. A893216

    22. Q27262693

    23. 5beta-cholanic Acid-3alpha,12alpha-diol N-(2-sulphoethyl)-amide Sodium Salt

    24. Sodium 2-[[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]amino]ethane-1-sulphonate

    25. Ethanesulfonic Acid, 2-(((3.alpha.,5.beta.,12.alpha.)-3,12-dihydroxy-24-oxocholan-24-yl)amino)-, Monosodium Salt

    26. Sodium 2-((4r)-4-((3r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate

    27. Sodium2-((r)-4-((3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonate

    28. Taurodeoxycholic Acid Sodium Salt; Sodium 2-[[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]amino]ethane-1-sulphonate;taurodeoxycholate Sodium Salt

    2.4 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 521.7 g/mol
    Molecular Formula C26H44NNaO6S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count7
    Exact Mass521.27870358 g/mol
    Monoisotopic Mass521.27870358 g/mol
    Topological Polar Surface Area135 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity864
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Cholagogues and Choleretics

    Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic). (See all compounds classified as Cholagogues and Choleretics.)

    Detergents

    Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties. (See all compounds classified as Detergents.)