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    Malvoside

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    2D Structure
    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

    2D Structure

    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 Weight 691.0 g/mol
    Molecular Formula C29H35ClO17
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count9
    Exact Mass690.1562773 g/mol
    Monoisotopic Mass690.1562773 g/mol
    Topological Polar Surface Area259 Ų
    Heavy Atom Count47
    Formal Charge0
    Complexity949
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2