Malvoside

Synopsis, Chemistry

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Also known as: Malvin chloride, Malvin(chloride), 16727-30-3, Malvin, Malvidin 3,5-diglucoside, I9i120531l

Molecular Formula

C₂₉H₃₅ClO₁₇

Molecular Weight

691.0 g/mol

InChI Key

RHKJIVJBQJXLBY-FTIBDFQESA-N

FDA UNII

I9I120531L

1 2D Structure

Malvoside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1

2.1.3 InChI Key

RHKJIVJBQJXLBY-FTIBDFQESA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2=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.[Cl-]

2.1.5 Isomeric SMILES

COC1=CC(=CC(=C1O)OC)C2=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.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

I9I120531L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Malvidin 3,5-diglucoside

2. Malvin

2.3.2 Depositor-Supplied Synonyms

1. Malvin Chloride

2. Malvin(chloride)

3. 16727-30-3

4. Malvin

5. Malvidin 3,5-diglucoside

6. I9i120531l

7. Malvidin 3,5-di-o-beta-glucopyranoside Chloride

8. Malvinchlorid

9. Unii-i9i120531l

10. Nsc-407312

11. Einecs 240-785-9

12. Nsc 407312

13. Malvidin Diglucoside

14. Schembl316878

15. Dtxsid80895052

16. Malvidin 3,5-diglucoside Chloride

17. Malvidin 3,5-di-o-glucoside

18. Mfcd03427303

19. Malvin(chloride), >=90% (hplc)

20. Malvidin 3,5-di-o-

21. A-glucopyranoside Chloride

22. J-010350

23. (2s,3r,4s,5s,6r)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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

24. 1-benzopyrylium, 3,5-bis(.beta.-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, Chloride

25. 3,5-bis(.beta.-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium Chloride

2.4 Create Date

2006-01-18

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₅ClO₁₇
Molecular Weight	691.0 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	9
Exact Mass	690.1562773 g/mol
Monoisotopic Mass	690.1562773 g/mol
Topological Polar Surface Area	259 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	949
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