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Synopsis

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Also known as: Oenin chloride, 7228-78-6, Oenin, Enin, Malvidin-3-o-glucoside chloride, B34f52d7nb

Molecular Formula

C₂₃H₂₅ClO₁₂

Molecular Weight

528.9 g/mol

InChI Key

YDIKCZBMBPOGFT-DIONPBRTSA-N

FDA UNII

B34F52D7NB

1 2D Structure

Oenin Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

2.1.2 InChI

InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19-,20+,21-,23-;/m1./s1

2.1.3 InChI Key

YDIKCZBMBPOGFT-DIONPBRTSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

B34F52D7NB

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3'-o-methyl-(3)h)malvidin-3-glucoside

2. Malvidin-3-glucoside

2.3.2 Depositor-Supplied Synonyms

1. Oenin Chloride

2. 7228-78-6

3. Oenin

4. Enin

5. Malvidin-3-o-glucoside Chloride

6. B34f52d7nb

7. 1329-33-5

8. Malvidin-3-glucoside (chloride)

9. Enoside

10. Ligulin

11. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)chromenylium Chloride

12. (2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

13. 3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium Chloride

14. Malvidin-3-o-galactoside Chloride

15. Malvidine-3-glucoside

16. Unii-b34f52d7nb

17. Nsc-70532

18. Einecs 230-631-9

19. Mfcd00185576

20. Nsc 70532

21. (3'-o-methyl-(3)h)malvidin-3-glucoside

22. Malvidin Beta-d-glucoside

23. Malvidin 3-glucoside Chloride

24. Malvinidin 3-glucoside

25. Oenin Chloride , Hplc Grade

26. Chembl602754

27. Dtxsid301028795

28. Oenin Chloride, Analytical Standard

29. Oenin Chloride, >=90% (hplc)

30. Malvidin Mono-beta-d-glucopyranoside

31. Akos015951116

32. Malvidin 3-o-glucoside Chloride

33. Hy-125740

34. Cs-0093842

35. Flavylium, 3,4',5,7-tetrahydroxy-3',5'-dimethoxy-, Chloride, Mono-beta-d-glucopyranoside

36. 1-benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, Chloride, Mono-beta-d-glucopyranoside

37. 1-benzopyrylium, 3-(.beta.-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, Chloride (1:1)

38. 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium Chloride, Mono-beta-d-glucopyranoside

39. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)chromenyliumchloride

40. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)chromenylium Chloride

41. Malvidin-3-o-glucoside Chloride Oenin Oenin Chloride Enin Chloride Cyclamin Cyclamin Chloride Malvidin-3-beta-glucoside Malvidin-3-glucoside Malvidin-3-glucoside Chloride Malvidin-3-o-glucoside Chloride 3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydr

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₅ClO₁₂
Molecular Weight	528.9 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	528.1034539 g/mol
Monoisotopic Mass	528.1034539 g/mol
Topological Polar Surface Area	180 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	669
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

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