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    Mirtillin

    FINISHED DOSAGE FORMULATIONS

    GLOBAL SALES INFORMATION

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: 6906-38-3, Mirtillin, Delphinidin-3-glucoside, Delphinidin 3-monoglucoside, Delphinidol 3-glucoside, Delphinidin 3-glucoside chloride
    Molecular Formula
    C21H21ClO12
    Molecular Weight
    500.8  g/mol
    InChI Key
    ZJWIIMLSNZOCBP-BTTVDUMLSA-N
    FDA UNII
    474A9U89JS
    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-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
    2.1.2 InChI
    InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1
    2.1.3 InChI Key
    ZJWIIMLSNZOCBP-BTTVDUMLSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]
    2.1.5 Isomeric SMILES
    C1=C(C=C(C(=C1O)O)O)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.[Cl-]
    2.2 Other Identifiers
    2.2.1 UNII
    474A9U89JS
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Delphinidin 3-o-beta-d-glucopyranoside

    2. Delphinidin 3-o-beta-glucoside

    3. Delphinidin 3-o-glucopyranoside

    4. Delphinidin-3-glucoside

    2.3.2 Depositor-Supplied Synonyms

    1. 6906-38-3

    2. Mirtillin

    3. Delphinidin-3-glucoside

    4. Delphinidin 3-monoglucoside

    5. Delphinidol 3-glucoside

    6. Delphinidin 3-glucoside Chloride

    7. 474a9u89js

    8. Delphinidin 3-glucoside (chloride)

    9. Delphinidin 3-o-glucoside Chloride

    10. Delphinidin 3-o-beta-glucoside

    11. (2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

    12. Delphinidin-3-o-glucoside Chloride

    13. Delphinidin 3-o-beta-glucopyranoside Chloride

    14. Delphinidine 3-monoglucoside

    15. Delphinidin-3-glucoside Chloride

    16. Delphinidin 3-d-glucoside

    17. Unii-474a9u89js

    18. Schembl675415

    19. Chebi:189576

    20. Delphinidin 3- Beta -d-glucoside

    21. Dtxsid901028800

    22. Mfcd01762899

    23. Flavylium, 3-(beta-d-glucopyranosyloxy)-3',4',5,5',7-pentahydroxy-, Chloride

    24. 1-benzopyrylium, 5,7-dihydroxy-3-(beta-d-glucopyranosyloxy)-2-(3,4,5-trihydroxyphenyl)-, Chloride

    25. Delphinidin 3-o-beta-d-glucoside Chloride

    26. Hy-108052

    27. Cs-0027237

    28. Delphinidin-3-glucoside Chloride , Hplc Grade

    29. Q945655

    30. Delphinidin 3-o-glucoside Chloride [who-dd]

    31. Delphinidin 3-o-beta-d-glucoside Chloride, Analytical Standard

    32. 3,3',4',5,5',7-hexahydroxyflavylium Chloride, Mono-beta-d-glucopyranoside

    33. 1-benzopyrylium, 3-(.beta.-d-glucopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Chloride (1:1)

    34. 5,7-dihydroxy-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)chromenylium Chloride

    35. 5,7-dihydroxy-3-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)chromenyliumchloride

    36. 5,7-dihydroxy-3-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-2-(3,4,5-trihydroxyphenyl)chromenylium Chloride

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 500.8 g/mol
    Molecular Formula C21H21ClO12
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count4
    Exact Mass500.0721538 g/mol
    Monoisotopic Mass500.0721538 g/mol
    Topological Polar Surface Area202 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity641
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2