UNII-3419IIT8I0

Synopsis, Chemistry

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Also known as: 6906-39-4, Peonidin 3-glucoside, Peonidin-3-glucoside chloride, Peonidin-3-o-glucoside chloride, Peonidin monoglucoside, Peonidin 3-o-glucoside

Molecular Formula

C₂₂H₂₃ClO₁₁

Molecular Weight

498.9 g/mol

InChI Key

VDTNZDSOEFSAIZ-VXZFYHBOSA-N

FDA UNII

3419IIT8I0

1 2D Structure

UNII-3419IIT8I0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18-,19+,20-,22-;/m1./s1

2.1.3 InChI Key

VDTNZDSOEFSAIZ-VXZFYHBOSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O.[Cl-]

2.1.5 Isomeric SMILES

COC1=C(C=CC(=C1)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)O.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

3419IIT8I0

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Peonidin 3-glucoside

2. Peonidin-3-o-glucoside

2.3.2 Depositor-Supplied Synonyms

1. 6906-39-4

2. Peonidin 3-glucoside

3. Peonidin-3-glucoside Chloride

4. Peonidin-3-o-glucoside Chloride

5. Peonidin Monoglucoside

6. Peonidin 3-o-glucoside

7. Peonidin-3-o-glucoside

8. Peonidin 3-o-glucoside Chloride

9. 3419iit8i0

10. Peonidin 3-o-glucoside (chloride)

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

12. Unii-3419iit8i0

13. Peonidin 3-glucoside Chloride

14. Dtxsid40219119

15. Mfcd00189435

16. Cs-w020867

17. Hy-w040127

18. Peonidin Chloride 3-monoglucoside

19. Peonidin-3-monoglucoside Chloride

20. 1-benzopyrylium, 3-(beta-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, Chloride (1:1)

21. As-83202

22. Paeonidin-3-glucoside Chloride , Hplc Grade

23. Peonidin 3-o-glucoside Chloride, >=95% (hplc)

24. Peonidin 3-o-glucoside Chloride, Analytical Standard

25. Q27256313

26. 3-(glucosyloxy)-4',5,7-trihydroxy-3'-methoxyflavylium Chloride

27. (2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

28. 1-benzopyrylium, 3-(.beta.-d-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, Chloride (1:1)

29. 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium Chloride

2.4 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃ClO₁₁
Molecular Weight	498.9 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	498.0928892 g/mol
Monoisotopic Mass	498.0928892 g/mol
Topological Polar Surface Area	170 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	638
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