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Chemistry

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Also known as: 6906-38-3, Mirtillin, Delphinidin-3-glucoside, Delphinidin 3-monoglucoside, Delphinidol 3-glucoside, Delphinidin 3-glucoside chloride

Molecular Formula

C₂₁H₂₁ClO₁₂

Molecular Weight

500.8 g/mol

InChI Key

ZJWIIMLSNZOCBP-BTTVDUMLSA-N

FDA UNII

474A9U89JS

1 2D Structure

Mirtillin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1

2.1.3 InChI Key

ZJWIIMLSNZOCBP-BTTVDUMLSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

C1=C(C=C(C(=C1O)O)O)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

474A9U89JS

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Delphinidin 3-o-beta-d-glucopyranoside

2. Delphinidin 3-o-beta-glucoside

3. Delphinidin 3-o-glucopyranoside

4. Delphinidin-3-glucoside

2.3.2 Depositor-Supplied Synonyms

1. 6906-38-3

2. Mirtillin

3. Delphinidin-3-glucoside

4. Delphinidin 3-monoglucoside

5. Delphinidol 3-glucoside

6. Delphinidin 3-glucoside Chloride

7. 474a9u89js

8. Delphinidin 3-glucoside (chloride)

9. Delphinidin 3-o-glucoside Chloride

10. Delphinidin 3-o-beta-glucoside

11. (2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

12. Delphinidin-3-o-glucoside Chloride

13. Delphinidin 3-o-beta-glucopyranoside Chloride

14. Delphinidine 3-monoglucoside

15. Delphinidin-3-glucoside Chloride

16. Delphinidin 3-d-glucoside

17. Unii-474a9u89js

18. Schembl675415

19. Chebi:189576

20. Delphinidin 3- Beta -d-glucoside

21. Dtxsid901028800

22. Mfcd01762899

23. Flavylium, 3-(beta-d-glucopyranosyloxy)-3',4',5,5',7-pentahydroxy-, Chloride

24. 1-benzopyrylium, 5,7-dihydroxy-3-(beta-d-glucopyranosyloxy)-2-(3,4,5-trihydroxyphenyl)-, Chloride

25. Delphinidin 3-o-beta-d-glucoside Chloride

26. Hy-108052

27. Cs-0027237

28. Delphinidin-3-glucoside Chloride , Hplc Grade

29. Q945655

30. Delphinidin 3-o-glucoside Chloride [who-dd]

31. Delphinidin 3-o-beta-d-glucoside Chloride, Analytical Standard

32. 3,3',4',5,5',7-hexahydroxyflavylium Chloride, Mono-beta-d-glucopyranoside

33. 1-benzopyrylium, 3-(.beta.-d-glucopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Chloride (1:1)

34. 5,7-dihydroxy-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)chromenylium Chloride

35. 5,7-dihydroxy-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)chromenyliumchloride

36. 5,7-dihydroxy-3-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-2-(3,4,5-trihydroxyphenyl)chromenylium Chloride

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁ClO₁₂
Molecular Weight	500.8 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Exact Mass	500.0721538 g/mol
Monoisotopic Mass	500.0721538 g/mol
Topological Polar Surface Area	202 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	641
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