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    Chemistry

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    Also known as: D-pantethine, 16816-67-4, Pantomin, Pantetina, Pantosin, Lbf disulfide
    Molecular Formula
    C22H42N4O8S2
    Molecular Weight
    554.7  g/mol
    InChI Key
    DJWYOLJPSHDSAL-ROUUACIJSA-N
    FDA UNII
    7K81IL792L
    Pantethine
    Pantethine is a naturally occurring compound synthesized in the body from pantothenic acid (vitamin B5) via addition of cysteamine. It consists of two molecules of pantetheine that form a dimer via disufide linkages, and acts as an intermediate in the production of Coenzyme A. Coenzyme A plays an essential role as a cofactor in the metabolism of lipids and carbohydrates including fatty acid oxidation, carbohydrate metabolism, pyruvate degradation, and amino acid catabolism. Pantethine is available as a dietary supplement for lowering blood cholesterol and triglycerides.
    1 2D Structure

    Pantethine

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
    2.1.2 InChI
    InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1
    2.1.3 InChI Key
    DJWYOLJPSHDSAL-ROUUACIJSA-N
    2.1.4 Canonical SMILES
    CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O
    2.1.5 Isomeric SMILES
    CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    7K81IL792L
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Lipodel

    2. Liponet

    3. Obliterol

    4. Pantethine, (d)-(+)-isomer

    5. Pantethine, 14c-labeled Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. D-pantethine

    2. 16816-67-4

    3. Pantomin

    4. Pantetina

    5. Pantosin

    6. Lbf Disulfide

    7. Pantethine [jan]

    8. Bis(pantothenamidoethyl) Disulfide

    9. D-pantethine Syrup

    10. D-bis(n-pantothenyl-beta-aminoethyl) Disulfide

    11. (2r)-n-[3-[2-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

    12. D-bis(n-pantothenyl-2-aminoethyl)-disulfide

    13. Lipodel

    14. Chebi:31959

    15. 7k81il792l

    16. Nsc-759269

    17. (r-(r*,r*))-n,n'-(dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)

    18. 644967-47-5

    19. Pantosin (tn)

    20. (2r)-n-[2-({2-[(2-{3-[(2r)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

    21. (2r,2'r)-n,n'-(((disulfanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(3-oxopropane-3,1-diyl))bis(2,4-dihydroxy-3,3-dimethylbutanamide)

    22. Butanamide, N,n'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, (2r,2'r)-

    23. Butanamide, N,n'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethyl-, (2r,2'r)-rel-

    24. Einecs 240-842-8

    25. Bis-pantethine

    26. Unii-7k81il792l

    27. D-pantomin

    28. Pantethine Liquid

    29. Ncgc00181028-01

    30. Pantethine 50 G

    31. Pantethine 80%

    32. Butanamide, N,n'-(dithiobis(2,1-ethanediylimino(3-oxo-3,1-propanediyl)))bis(2,4-dihydroxy-3,3-dimethyl-, (2r,2'r)-

    33. Pantethine [mi]

    34. Pantethine 50% Granule

    35. Pantethine [inci]

    36. Pantethine(50% Granula)

    37. Pantethine [mart.]

    38. D-pantethine Hydrate, Syrup

    39. Pantethine [who-dd]

    40. Mls004734407

    41. Schembl1650348

    42. Chembl2104786

    43. Dtxsid9046815

    44. D-pantethine, Analytical Standard

    45. Hy-b1028

    46. Zinc3874604

    47. Mfcd07357234

    48. S5220

    49. Akos015898599

    50. Ccg-270026

    51. Cs-4546

    52. Db11190

    53. Gs-6223

    54. Nsc 759269

    55. Ncgc00181028-02

    56. Butanamide, N,n'-(dithiobis(2,1-ethanediylimino(3-oxo-3,1-propanediyl)))bis(2- ,4-dihydroxy-3,3-dimethyl-

    57. Butyramide, N,n'-(dithiobis(ethyleneiminocarbonylethylene))bis(2,4-dihydroxy-3,3-dimethyl-, D-(+)-

    58. N,n'-(dithiobis(2,1-ethanediylimino(3-oxo-3,1-propanediyl)))bis(2- ,4-dihydroxy-3,3-dimethylbutanamide

    59. Smr001825140

    60. H10620

    61. Q228762

    62. D-bis(n-pantothenyl-2-aminoethyl)-disulphide

    63. J-010433

    64. (2r)-n-[3-[2-[2-[3-[[(2r)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dimethyl-butanamide

    65. (2r,2'r)-n,n'-{disulfanediylbis[ethane-2,1-diylimino(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide)

    66. N,n'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2,4-dihydroxy-3,3-dimethylbutanamide]

    67. N-[2-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide

    2.4 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 554.7 g/mol
    Molecular Formula C22H42N4O8S2
    XLogP3-2.2
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count19
    Exact Mass554.24440666 g/mol
    Monoisotopic Mass554.24440666 g/mol
    Topological Polar Surface Area248 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity652
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 ATC Code

    A - Alimentary tract and metabolism

    A11 - Vitamins

    A11H - Other plain vitamin preparations

    A11HA - Other plain vitamin preparations

    A11HA32 - Pantethine

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