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ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

L-Ergothioneine

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 Formula	C₉H₁₅N₃O₂S
Molecular Weight	229.30 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	96.3
Heavy Atom Count	15
Formal Charge	0
Complexity	314
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)

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