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    L-Ergothioneine

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 25,210Xls

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    2D Structure
    Also known as: L-(+)-ergothioneine, 497-30-3, L-ergothioneine, Sympectothion, Ergothionine, L-thioneine
    Molecular Formula
    C9H15N3O2S
    Molecular Weight
    229.30  g/mol
    InChI Key
    SSISHJJTAXXQAX-ZETCQYMHSA-N
    FDA UNII
    BDZ3DQM98W
    A naturally occurring metabolite of HISTIDINE that has antioxidant properties.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
    2.1.2 InChI
    InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
    2.1.3 InChI Key
    SSISHJJTAXXQAX-ZETCQYMHSA-N
    2.1.4 Canonical SMILES
    C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]
    2.1.5 Isomeric SMILES
    C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    BDZ3DQM98W
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2 Thiol L Histidine Betaine

    2. 2-thiol-l-histidine-betaine

    3. Thioneine

    2.3.2 Depositor-Supplied Synonyms

    1. L-(+)-ergothioneine

    2. 497-30-3

    3. L-ergothioneine

    4. Sympectothion

    5. Ergothionine

    6. L-thioneine

    7. Thiolhistidine-betaine

    8. Thioneine

    9. (s)-3-(2-thioxo-2,3-dihydro-1h-imidazol-4-yl)-2-(trimethylammonio)propanoate

    10. Bdz3dqm98w

    11. 58511-63-0

    12. L(+)-ergothioneine

    13. Thiasine

    14. (2s)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate

    15. (s)-(1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium Hydroxide

    16. Unii-bdz3dqm98w

    17. Erythrothioneine

    18. L-ergothionine

    19. Ergothioneine Thiol

    20. Ergothioneine Thione

    21. Nsc 7175

    22. Thiolhistidinebetaine

    23. Einecs 207-843-5

    24. Mfcd00167474

    25. Ergothioneine L-(+)

    26. Ergothioneine Thione Form

    27. Ai3-23492

    28. Ergothioneine [mi]

    29. Ergothioneine (thione Form)

    30. Ergothioneine [inci]

    31. Schembl188140

    32. Chebi:4828

    33. Schembl9985141

    34. Chebi:82707

    35. Dtxsid901020082

    36. Hms2089d04

    37. 2-mercaptohistidine Trimethylbetaine

    38. Hy-n1914

    39. Ccg-207908

    40. 1h-imidazole-4-ethanaminium, .alpha.-carboxy-2,3-dihydro-n,n,n-trimethyl-2-thioxo-, Inner Salt, (.alpha.s)-

    41. 1h-imidazole-4-ethanaminium, Alpha-carboxy-2,3-dihydro-n,n,n-trimethyl-2-thioxo-, Inner Salt, (s)-

    42. Cs-0018211

    43. D83035

    44. Ab01275464-01

    45. A930109

    46. Ergothionine;l-(+)-ergothioneine;erythrothioneine

    47. Q614788

    48. (2s)-3-(2-mercapto-1h-imidazol-5-yl)-2-(trimethylammonio)propanoate

    49. (2s)-3-(2-mercapto-1h-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate

    50. 3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate

    51. Nalpha,nalpha,nalpha-trimethyl-2-sulfanylidene-2,3-dihydro-l-histidine

    52. (2s)-3-(2-sulfanylidene-2,3-dihydro-1h-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

    53. (2s)-3-(2-thioxo-2,3-dihydro-1h-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

    54. (.alpha.s)-.alpha.-carboxy-2,3-dihydro-n,n,n-trimethyl-2-thioxo-1h-imidazole-4-ethanaminium Inner Salt

    55. (alphas)-alpha-carboxy-2,3-dihydro-n,n,n-trimethyl-2-thioxo-1h-imidazole-4-ethanaminium Inner Salt

    56. 1h-imidazole-4-ethanaminium, Alpha-carboxy-2,3-dihydro-n,n,n-trimethyl-2-thioxo-, Hydroxide, Inner Salt, (s)-

    57. 1h-imidazole-4-ethanaminium, Alpha-carboxy-2,3-dihydro-n,n,n-trimethyl-2-thioxo-, Inner Salt, (alphas)-

    58. 1h-imidazole-4-ethaniminium, Alpha-carboxy-2,3-dihydro-n,n,n-trimethyl-2-thioxo-, Hydroxide, Inner Salt, (s)-

    59. Ammonium, (1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethyl-, Hydroxide, Inner Salt, L-(+)-

    2.4 Create Date
    2006-02-02
    3 Chemical and Physical Properties
    Molecular Weight 229.30 g/mol
    Molecular Formula C9H15N3O2S
    XLogP30.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area96.3
    Heavy Atom Count15
    Formal Charge0
    Complexity314
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    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

    Antioxidants

    Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)