Also known as: 18466-51-8, Pelargonidin 3-glucoside, Pelargonidin-3-glucoside chloride, Callistephin chloride, Pelargonidin-3-o-glucoside chloride, Callistephin (chloride)

Molecular Formula

C₂₁H₂₁ClO₁₀

Molecular Weight

468.8 g/mol

InChI Key

CAHGSEFWVUVGGL-UBNZBFALSA-N

FDA UNII

8H1WZY9R6P

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1

2.1.3 InChI Key

CAHGSEFWVUVGGL-UBNZBFALSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C1=CC(=CC=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.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

8H1WZY9R6P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Callistephin

2. Pelargonidin 3-glucoside

3. Pelargonidin-3-glucopyranoside

2.3.2 Depositor-Supplied Synonyms

1. 18466-51-8

2. Pelargonidin 3-glucoside

3. Pelargonidin-3-glucoside Chloride

4. Callistephin Chloride

5. Pelargonidin-3-o-glucoside Chloride

6. Callistephin (chloride)

7. Callistephin

8. 8h1wzy9r6p

9. (2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

10. Unii-8h1wzy9r6p

11. Mfcd00017578

12. Pelargonidin Monoglucoside

13. Schembl316939

14. Pelargonidin 3-o--d-glucoside

15. Chebi:36122

16. Dtxsid00939866

17. Pelargonidin 3-monoglucoside

18. Callistephin (chloride), Hplc Grade

19. Pelargonidin 3-glucoside [mi]

20. Cs-w020785

21. Hy-w040045

22. Pelargonidin 3-.beta.-glucoside

23. Pelargonidin 3-glucoside Chloride

24. As-78470

25. Callistephin Chloride, >=95.0% (hplc)

26. Callistephin Chloride, >=97.0% (hplc)

27. Pelargonidin 3-o-beta-d-glucoside Chloride

28. Pelargonidin 3-.beta.-d-glucopyranoside

29. Pelargonidin 3-o-.beta.-d-glucopyranoside

30. Q27116710

31. 3,4',5,7-tetrahydroxyflavylium Chloride 3-glucoside

32. 3-(beta-d-glucopyranosyloxy)-4',5,7-trihydroxyflavylium Chloride

33. 3,4',5,7-tetrahydroxyflavylium Chloride 3-.beta.-d-glucopyranoside

34. 3-(.beta.-d-glucopyranosyloxy)-4',5,7-trihydroxyflavylium Chloride

35. 1-benzopyrylium, 3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, Chloride

36. 1-benzopyrylium, 3-(.beta.-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, Chloride

37. 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2s,3r,4s,5s,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	C₂₁H₂₁ClO₁₀
Molecular Weight	468.8 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	468.0823246 g/mol
Monoisotopic Mass	468.0823246 g/mol
Topological Polar Surface Area	161 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	585
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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Callistephin Chloride

Callistephin Chloride

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