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    UNII-3419IIT8I0

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 498.9 g/mol
    Molecular Formula C22H23ClO11
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count5
    Exact Mass498.0928892 g/mol
    Monoisotopic Mass498.0928892 g/mol
    Topological Polar Surface Area170 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity638
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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