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    Glycocholic Acid

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 1,083Xls

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    2D Structure
    Also known as: 475-31-0, Glycocholate, Cholylglycine, N-choloylglycine, Glycine, n-choloyl-, Glycocholic acid hydrate
    Molecular Formula
    C26H43NO6
    Molecular Weight
    465.6  g/mol
    InChI Key
    RFDAIACWWDREDC-FRVQLJSFSA-N
    FDA UNII
    G59NX3I3RT
    The glycine conjugate of CHOLIC ACID. It acts as a detergent to solubilize fats for absorption and is itself absorbed.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]acetic acid
    2.1.2 InChI
    InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
    2.1.3 InChI Key
    RFDAIACWWDREDC-FRVQLJSFSA-N
    2.1.4 Canonical SMILES
    CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    G59NX3I3RT
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cholylglycine

    2. Glycine Cholate

    3. Glycocholate

    4. Glycocholate Sodium

    5. Glycocholic Acid, Sodium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 475-31-0

    2. Glycocholate

    3. Cholylglycine

    4. N-choloylglycine

    5. Glycine, N-choloyl-

    6. Glycocholic Acid Hydrate

    7. Glycine, N-[(3a,5b,7a,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]-

    8. N-cholylglycine

    9. G59nx3i3rt

    10. Chembl411070

    11. Chebi:17687

    12. 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine

    13. N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine

    14. N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-glycine

    15. Glycine, N-((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)-

    16. 2-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-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]pentanoyl]amino]acetic Acid

    17. N-((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)glycine

    18. N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine

    19. 2-[(4r)-4-[(1s,2s,5r,7s,9r,10r,11s,14r,15r,16s)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic Acid

    20. Gch

    21. Unii-g59nx3i3rt

    22. Glycylcholate

    23. Mfcd00065902

    24. Glycylcholic Acid

    25. N-choloyl-glycine

    26. Cas-475-31-0

    27. Prestwick_768

    28. Einecs 207-494-9

    29. Prestwick0_000521

    30. Prestwick1_000521

    31. Prestwick2_000521

    32. Prestwick3_000521

    33. Spectrum5_002011

    34. Bmse000651

    35. Glycocholic Acid, Free Acid

    36. Dsstox_cid_27436

    37. Dsstox_rid_82346

    38. Bidd:pxr0160

    39. Dsstox_gsid_47436

    40. Glycoreductodehydrocholic Acid

    41. Schembl29022

    42. Bspbio_000501

    43. Mls002153857

    44. Glycocholic Acid [mi]

    45. Spbio_002422

    46. Bpbio1_000553

    47. Gtpl4544

    48. Dtxsid2047436

    49. 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic Acid N-(carboxymethyl)amide

    50. Glycine, N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]-

    51. Glycocholic Acid [who-dd]

    52. Hms1569j03

    53. Hms2096j03

    54. Hms2231a05

    55. N-(3-alpha,7-alpha,12-alpha-trihydroxycholan-24-oyl)glycine

    56. Hy-n1423

    57. N-(carboxymethyl)-3alpha,7alpha,12alpha-trihydroxyglycine Cholate

    58. Zinc8143774

    59. Tox21_302549

    60. Bdbm50375589

    61. Lmst05030001

    62. S4958

    63. Stl565148

    64. Akos015965042

    65. Ccg-269413

    66. Cs-w020037

    67. Ds-0968

    68. Ncgc00163115-02

    69. Ncgc00256646-01

    70. Ac-30905

    71. Smr001233215

    72. 3a,7a,12a-trihydroxy-5b-cholan-24-oylglycine

    73. C01921

    74. G-5270

    75. 475g310

    76. A827264

    77. 3a,7a,12a-trihydroxy-5b-cholanic Acid-24-glycine

    78. Q2701638

    79. Brd-k54771420-001-03-2

    80. [(3,7,12-trihydroxy-24-oxocholan-24-yl)amino]acetic Acid #

    81. 3a,7a,12a-trihydroxy-n-(carboxymethyl)-5b-cholan-24-amide

    82. N-(carboxymethyl)-3a,7a,12a-trihydroxy-5b-cholan-24-amide

    83. 5beta-cholanic Acid-3alpha,7alpha,12alpha-triol N-(carboxymethyl)-amide

    84. N-[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine

    85. N-[(3beta,5beta,7beta,9beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine

    86. ((r)-4-((3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine;glycocholic Acid

    87. 2-[(4r)-4-[(1s,2s,5r,7s,9r,10r,11s,14r,15r,16s)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]acetic Acid

    2.4 Create Date
    2005-06-01
    3 Chemical and Physical Properties
    Molecular Weight 465.6 g/mol
    Molecular Formula C26H43NO6
    XLogP32.9
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass465.30903809 g/mol
    Monoisotopic Mass465.30903809 g/mol
    Topological Polar Surface Area127 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity759
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    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.)

    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.)