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Chemistry

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Also known as: Chrysontemin, Kuromanine, 7084-24-4, Glucocyanidin, Kuromanin chloride, Asterin

Molecular Formula

C₂₁H₂₁ClO₁₁

Molecular Weight

484.8 g/mol

InChI Key

YTMNONATNXDQJF-UBNZBFALSA-N

FDA UNII

8X15R84UEM

Cyanidin 3-O-glucoside is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

Kuromanin Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

2.1.2 InChI

InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1

2.1.3 InChI Key

YTMNONATNXDQJF-UBNZBFALSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

8X15R84UEM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cyanidin 3-o-beta-d-glucoside

2. Cyanidin-3,5-diglucoside

3. Cyanidin-3-glucoside

4. Cyanidin-3-o-beta-glucopyranoside

5. Cyanidin-3-o-beta-glucoside

2.3.2 Depositor-Supplied Synonyms

1. Chrysontemin

2. Kuromanine

3. 7084-24-4

4. Glucocyanidin

5. Kuromanin Chloride

6. Asterin

7. Cyanidin-3-glucoside Chloride

8. Cyanidol 3-glucoside

9. Kuromanin (chloride)

10. Chrysanthemin

11. Cyanidin 3-monoglucoside

12. Cyanidin 3-glucoside Chloride

13. Glucocyanidin Chloride

14. Cyanidin 3-o-glucoside Chloride

15. Cyanidin-3-glucoside

16. 8x15r84uem

17. 47705-70-4

18. 2-(3,4-dihydroxyphenyl)-3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium Chloride

19. Cyanidin-3-o-glucoside Chloride

20. Cyanidine 3-glucoside

21. Kuromanin

22. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)chromenylium

23. Cyanidin 3 Glucoside

24. Einecs 230-384-7

25. Unii-8x15r84uem

26. Chrysontemin Chloride

27. Schembl158216

28. Dtxsid401028798

29. (2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

30. Hy-n0640

31. Cyanidin Chloride 3-glucoside

32. Cyanidin-3-glucoside-chloride

33. Mfcd27665410

34. Cyanidin 3-o-glucopyranoside Chloride

35. Cyanidin-3-o-beta-d-galactopyranoside

36. Akos022185309

37. Cs-5203

38. 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-, Chloride

39. 1-benzopyrylium, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(beta-d-glucopyranosyloxy)-, Chloride

40. Ac-33936

41. As-56225

42. Cyanidin Chloride 3-glucoside [mi]

43. Cyanidin-3-glucoside Chloride; Chrysanthemin

44. N2562

45. Cyanidin 3-glucoside Chloride [who-dd]

46. Cyanidin-3-o-glucoside Chloride [usp-rs]

47. Q-100788

48. Q5114535

49. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromeniumyl Beta-d-glucopyranoside Chloride

50. 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(.beta.-d-glucopyranosyloxy)-5,7-dihydroxy-, Chloride (1:1)

51. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)chromenylium Chloride

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁ClO₁₁
Molecular Weight	484.8 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	484.0772392 g/mol
Monoisotopic Mass	484.0772392 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	623
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2