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Chemistry

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Also known as: 27661-36-5, Idaein chloride, Ideanin, Idein, Ideain, Cyanidin-3-galactoside chloride

Molecular Formula

C₂₁H₂₁ClO₁₁

Molecular Weight

484.8 g/mol

InChI Key

YTMNONATNXDQJF-QSLGVYCOSA-N

FDA UNII

FC7L938Y12

1 2D Structure

Idaein Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5R,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-QSLGVYCOSA-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

FC7L938Y12

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromeniumyl Beta-d-galactopyranoside Chloride

2. Cy3-gal

3. Cyanidin 3-galactoside

2.3.2 Depositor-Supplied Synonyms

1. 27661-36-5

2. Idaein Chloride

3. Ideanin

4. Idein

5. Ideain

6. Cyanidin-3-galactoside Chloride

7. Idein Chloride

8. Cyanidin 3-o-galactoside Chloride

9. Cyanidin-3-o-galactoside Chloride

10. Cyanidin 3-galactoside Chloride

11. Cyanidin-3-o-galactoside

12. Cyanidin Chloride 3-galactoside [mi]

13. Cyanidin 3-o-beta-d-galactoside Chloride

14. Chebi:37664

15. Fc7l938y12

16. Cyanidin-3-o-galactoside (chloride)

17. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)chromenylium Chloride

18. 3-(galactosyloxy)-3',4',5,7-tetrahydroxyflavylium Chloride

19. (2s,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

20. 3-(beta-d-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium Chloride

21. 27214-71-7

22. Unii-fc7l938y12

23. Cyanidin 3-o-beta-galactopyranoside Chloride

24. Cyanidin 3-o-beta-d-galactopyranoside Chloride

25. Idaein Chloride, Hplc Grade

26. Schembl316825

27. Chembl591992

28. Hy-n4142

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

30. Idaein Chloride, Analytical Standard

31. Mfcd00270387

32. Akos025311473

33. 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-d-galactopyranosyloxy)-5,7-dihydroxy-, Chloride

34. Ac-34781

35. As-78164

36. Cs-0032217

37. Cyanidin 3-o- Beta -d-galactopyranoside Chloride

38. W-202159

39. Cyanidin 3-o-.beta.-galactopyranoside Chloride

40. Cyanidin 3-o-.beta.-d-galactopyranoside Chloride

41. 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(.beta.-d-galactopyranosyloxy)-5,7-dihydroxy-, Chloride

42. 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-d-galactopyranosyloxy)-5,7-dihydroxy-, Chloride (1:1)

43. 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(ss-d-galactopyranosyloxy)-5,7-dihydroxy-, Chloride (1:1)

44. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)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

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