Cyanin Chloride

Synopsis, Chemistry

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Also known as: 2611-67-8, Cyanidin-3,5-di-o-glucoside, Uth12733j3, Cyanidin-3,5-o-diglucoside chloride, Cyanidin 3,5-diglucoside (chloride), 2-(3,4-dihydroxyphenyl)-3,5-bis(beta-d-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride

Molecular Formula

C₂₇H₃₁ClO₁₆

Molecular Weight

647.0 g/mol

InChI Key

QDVZZZBBPRFPDG-DHJOXOLYSA-N

FDA UNII

UTH12733J3

1 2D Structure

Cyanin Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1

2.1.3 InChI Key

QDVZZZBBPRFPDG-DHJOXOLYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

UTH12733J3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2611-67-8

2. Cyanidin-3,5-di-o-glucoside

3. Uth12733j3

4. Cyanidin-3,5-o-diglucoside Chloride

5. Cyanidin 3,5-diglucoside (chloride)

6. 2-(3,4-dihydroxyphenyl)-3,5-bis(beta-d-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium Chloride

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

8. Nsc 81163

9. Cyaninchlorid

10. Unii-uth12733j3

11. Nsc-81163

12. Einecs 220-034-1

13. Mfcd00135655

14. Shisonin A

15. Cyanin Chloride, Hplc Grade

16. Chebi:38021

17. Dtxsid40949000

18. Cyanidin 3,5-diglucoside Chloride

19. Cyanin Chloride, >=90% (hplc)

20. Akos030573537

21. Cyanidin Chloride 3,5-diglucoside

22. Cyanidol 3,5-diglucoside Chloride

23. Hy-129138

24. Cs-0103760

25. Cyanidin Chloride 3,5-diglucoside [mi]

26. W-202106

27. 3,5-bis(glucosyloxy)-3',4',7-trihydroxyflavylium Chloride

28. 3,5-bis(beta-d-glucopyranosyloxy)-3',4',7-trihydroxyflavylium Chloride

29. 1-benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5-bis(.beta.-d-glucopyranosyloxy)-7-hydroxy-, Chloride

30. 2-(3,4-dihydroxyphenyl)-3-(beta-d-glucopyranosyloxy)-7-hydroxychromenylium-5-yl Beta-d-glucopyranoside Chloride

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₁ClO₁₆
Molecular Weight	647.0 g/mol
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	7
Exact Mass	646.1300626 g/mol
Monoisotopic Mass	646.1300626 g/mol
Topological Polar Surface Area	260 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	899
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2