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    Sodium Deoxycholate

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    2D Structure
    Also known as: 302-95-4, Deoxycholic acid sodium salt, Sodium desoxycholate, Deoxycholate sodium, Desoxycholate sodium, Sodium 7-deoxycholate
    Molecular Formula
    C24H39NaO4
    Molecular Weight
    414.6  g/mol
    InChI Key
    FHHPUSMSKHSNKW-SMOYURAASA-M
    FDA UNII
    436LS6U35Y
    A bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;(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]pentanoate
    2.1.2 InChI
    InChI=1S/C24H40O4.Na/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);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
    2.1.3 InChI Key
    FHHPUSMSKHSNKW-SMOYURAASA-M
    2.1.4 Canonical SMILES
    CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=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
    436LS6U35Y
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 12beta-isomer Deoxycholic Acid

    2. 3beta-isomer Deoxycholic Acid

    3. 5alpha-isomer Deoxycholic Acid

    4. Choleic Acid

    5. Deoxycholate

    6. Deoxycholate, Sodium

    7. Deoxycholic Acid

    8. Deoxycholic Acid, 12beta Isomer

    9. Deoxycholic Acid, 12beta-isomer

    10. Deoxycholic Acid, 3beta Isomer

    11. Deoxycholic Acid, 3beta-isomer

    12. Deoxycholic Acid, 5alpha Isomer

    13. Deoxycholic Acid, 5alpha-isomer

    14. Deoxycholic Acid, Disodium Salt

    15. Deoxycholic Acid, Magnesium (2:1) Salt

    16. Deoxycholic Acid, Monoammonium Salt

    17. Deoxycholic Acid, Monopotassium Salt

    18. Deoxycholic Acid, Monosodium Salt

    19. Deoxycholic Acid, Sodium Salt, 12beta-isomer

    20. Desoxycholic Acid

    21. Dihydroxycholanoic Acid

    22. Kybella

    23. Lagodeoxycholic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 302-95-4

    2. Deoxycholic Acid Sodium Salt

    3. Sodium Desoxycholate

    4. Deoxycholate Sodium

    5. Desoxycholate Sodium

    6. Sodium 7-deoxycholate

    7. Sodium Deoxycholic Acid

    8. Deoxycholic Acid, Sodium Salt

    9. Chebi:9177

    10. 3-alpha,12-alpha-dihydroxy-5-beta-cholan-24-oic Acid Sodium Salt

    11. 436ls6u35y

    12. Kybella

    13. Ncgc00091038-01

    14. Atx 101

    15. Cholan-24-oic Acid, 3,12-dihydroxy-, Monosodium Salt, (3a,5b,12a)-

    16. Dsstox_cid_13389

    17. Dsstox_rid_79069

    18. Dsstox_gsid_33389

    19. Na-desoxycholat

    20. Mfcd00064139

    21. Na-desoxycholat [german]

    22. Sodiumdeoxycholate

    23. 3,12-dihydroxy-cholan-24-oic Acid Monosodium Salt, (3-alpha,5-beta,12-alpha)- (9ci)

    24. Cas-302-95-4

    25. Sodium (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]pentanoate

    26. Ccris 655

    27. Einecs 206-132-7

    28. Sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate

    29. Dihydroxy 3-12 Cholanate De Na [french]

    30. Unii-436ls6u35y

    31. Dihydroxy 3-12 Cholanate De Na

    32. Natrium-3-alpha,12-alpha-dihydroxycholanat [german]

    33. Deoxycholic Acid Sodium

    34. Sodium 3-alpha,12-alpha-dihydroxy-5-beta-cholan-24-oate

    35. Natrium-3-alpha,12-alpha-dihydroxycholanat

    36. Schembl37482

    37. Mls002695906

    38. Chembl1365278

    39. Dtxsid5033389

    40. Hy-n0593a

    41. Sodium Desoxycholate [ii]

    42. Sodium Deoxycholate [inci]

    43. Tox21_111066

    44. Tox21_200896

    45. 5-beta-cholan-24-oic Acid, 3-alpha,12-alpha-dihydroxy-, Sodium Salt

    46. Akos002391107

    47. Akos017345123

    48. Cs-8046

    49. Nsc 681065

    50. 3,12-dihydroxy-cholan-24-oic Acid Monosodium Salt, (3-alpha,5-beta,12-alpha)-

    51. Cholan-24-oic Acid, 3,12-dihydroxy-, Monosodium Salt, (3-alpha,5-beta,12-alpha)-

    52. Cholan-24-oic Acid, 3,12-dihydroxy-, Monosodium Salt, (3alpha,5beta,12alpha)-

    53. Ncgc00258450-01

    54. Ac-24206

    55. Bp-31018

    56. Smr001562102

    57. Sodium Deoxycholate, >=97% (titration)

    58. Deoxycholic Acid Sodium Salt, For Electrophoresis

    59. Q-200935

    60. Q25474151

    61. Sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate

    62. Sodium Deoxycholate, Vetec(tm) Reagent Grade, >=97%

    63. Sodium Deoxycholate, Bioxtra, >=98.0% (dry Matter, Nt)

    64. 3-.alpha.,12-.alpha.-dihydroxy-5-.beta.-cholan-24-oic Acid Sodium Salt

    65. Sodium Deoxycholate, Suitable For Manufacturing Of Diagnostic Kits And Reagents

    66. Sodium Deoxycholate, Pharmagrade, Manufactured Under Appropriate Controls For Use As A Raw Material In Pharma Or Biopharmaceutical Production

    67. Sodium;(4r)-4-[(3r,5r,10s,12s,13r,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]pentanoate

    68. Sodium;(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]pentanoate

    2.4 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 414.6 g/mol
    Molecular Formula C24H39NaO4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass414.27460400 g/mol
    Monoisotopic Mass414.27460400 g/mol
    Topological Polar Surface Area80.6 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity612
    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.)