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    Chemistry

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    Also known as: 83-49-8, Hyodesoxycholic acid, Hdca, Iodeoxycholic acid, 7-deoxyhyocholic acid, .alpha.-hyodeoxycholic acid
    Molecular Formula
    C24H40O4
    Molecular Weight
    392.6  g/mol
    InChI Key
    DGABKXLVXPYZII-SIBKNCMHSA-N
    FDA UNII
    7A33Y6EHYK
    Hyodeoxycholic Acid
    Hyodeoxycholic Acid has been used in trials studying the treatment of Hypercholesterolemia.
    1 2D Structure

    Hyodeoxycholic Acid

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid
    2.1.2 InChI
    InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
    2.1.3 InChI Key
    DGABKXLVXPYZII-SIBKNCMHSA-N
    2.1.4 Canonical SMILES
    CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    7A33Y6EHYK
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,6-dihydroxy-5alpha-cholanoic Acid

    2. Hyodeoxycholic Acid, (3alpha,5beta,6beta)-isomer

    3. Hyodeoxycholic Acid, (3alpha,6beta)-isomer

    4. Hyodeoxycholic Acid, Sodium Salt

    5. Hyodesoxycholic Acid

    6. Murideoxycholic Acid

    7. Nahdc Compound

    8. Sodium Hyodeoxycholate

    2.3.2 Depositor-Supplied Synonyms

    1. 83-49-8

    2. Hyodesoxycholic Acid

    3. Hdca

    4. Iodeoxycholic Acid

    5. 7-deoxyhyocholic Acid

    6. .alpha.-hyodeoxycholic Acid

    7. Nsc 60672

    8. 3alpha,6alpha-dihydroxy-5beta-cholan-24-oic Acid

    9. 6alpha-hydroxylithocholate

    10. Hyodeoxycholic_acid

    11. Hyodeoxycholic Acid (hdca)

    12. 7a33y6ehyk

    13. Ahro-001

    14. 3alpha,6alpha-dihydroxy-5beta-cholanoic Acid

    15. Chebi:52023

    16. Nsc-60672

    17. Cholan-24-oic Acid, 3,6-dihydroxy-, (3a,5b,6a)-

    18. Alpha-hyodeoxycholic Acid

    19. 3alpha,6alpha-dihydroxy-5beta-cholanic Acid

    20. A-hyodeoxycholic Acid

    21. Hyodesoxycholsaeure

    22. Unii-7a33y6ehyk

    23. 6-alpha-hydroxylithocholic Acid

    24. Hyodesoxycholsaure

    25. Hyodeoxycholic-acid

    26. 3.alpha.,6.alpha.-dihydroxycholanic Acid

    27. Einecs 201-483-2

    28. 3alpha,6alpha-dihydroxycholanic Acid

    29. Mfcd00003681

    30. Brn 3218394

    31. 6

    32. A-dihydroxy-5

    33. A-cholan-24-oic Acid

    34. 3.alpha.,6.alpha.-dihydroxy-5.beta.-cholanic Acid

    35. 5-beta-cholanic Acid-3-alpha,6-alpha-diol

    36. 3.alpha.,6.alpha.-dihydroxy-5.beta.-cholanoic Acid

    37. 3alpha,6alpha-dihydroxy-5beta-cholan-24-saeure

    38. 4-10-00-01600 (beilstein Handbook Reference)

    39. Hyodeoxycholic Acid, >=98%

    40. Schembl207643

    41. 3-alpha,6-alpha-dihydroxy-5-beta-cholan-24-oic Acid

    42. Chembl272621

    43. Hdca;nsc 60672

    44. Cholan-24-oic Acid, 3,6-dihydroxy-, (3.alpha.,5.beta.,6.alpha.)-

    45. Hyodeoxycholic Acid [mi]

    46. 6-.alpha.-hydroxylithocholic Acid

    47. Dtxsid001018971

    48. (r)-4-((3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic Acid

    49. Cholan-24-oic Acid, 3,6-dihydroxy-, (3alpha,5beta,6alpha)-

    50. Hy-n0169

    51. Zinc3918159

    52. Bdbm50375596

    53. Hyodeoxycholic Acid [who-dd]

    54. Lmst04010024

    55. S2311

    56. Akos022168200

    57. Ccg-268566

    58. Db11789

    59. 5beta-cholanic Acid-3alpha,6alpha-diol

    60. Smp1_000164

    61. Ncgc00386169-01

    62. (4r)-4-[(3r,5r,6s,8s,9s,10r,13r,14s,17r)-3,6-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]pentanoic Acid

    63. 3

    64. A

    65. As-14254

    66. Cs-0007886

    67. 003h681

    68. 5-.beta.-cholanic Acid-3-.alpha.,6-.alpha.-diol

    69. Q5957042

    70. W-104141

    71. 5beta-cholan-24-oic Acid, 3alpha,6alpha-dihydroxy-

    72. Brd-k44009692-001-02-3

    73. (3alpha,5beta,6alpha)-3,6-dihydroxycholan-24-oic Acid

    74. 5-beta-cholan-24-oic Acid, 3-alpha,6-alpha-dihydroxy-

    75. 5-methyl-[1,3,4]oxadiazol-2-ylmethylaminehydrochloride

    76. 3-.alpha.,6-.alpha.-dihydroxy-5-.beta.-cholan-24-oic Acid

    77. 5.beta.-cholan-24-oic Acid, 3.alpha.,6.alpha.-dihydroxy-

    78. 3,6-dihydroxy-5.beta.-cholan-24-oic Acid, (3.alpha.,6.alpha.)-

    79. (3.alpha.,5.beta.,6.alpha.)-3,6-dihydroxycholan-24-oic Acid

    2.4 Create Date
    2006-01-13
    3 Chemical and Physical Properties
    Molecular Weight 392.6 g/mol
    Molecular Formula C24H40O4
    XLogP34.9
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass392.29265975 g/mol
    Monoisotopic Mass392.29265975 g/mol
    Topological Polar Surface Area77.8 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity605
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    6alpha-Hydroxylithocholic acid is a known human metabolite of Lithocholic Acid.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

    API Reference Price

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    02-Apr-2021
    10-May-2023
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