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    Delphinidin 3-Galactoside

    PharmaCompass
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    2D Structure
    Also known as: 28500-00-7, Empetrin, Delphinidin galactoside, 5i4811ujhv, 68852-84-6, Delphinidin-3-o-galactoside (chloride)
    Molecular Formula
    C21H21ClO12
    Molecular Weight
    500.8  g/mol
    InChI Key
    ZJWIIMLSNZOCBP-KGDMUXNNSA-N
    FDA UNII
    5I4811UJHV
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R,4S,5R,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-KGDMUXNNSA-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
    5I4811UJHV
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 28500-00-7

    2. Empetrin

    3. Delphinidin Galactoside

    4. 5i4811ujhv

    5. 68852-84-6

    6. Delphinidin-3-o-galactoside (chloride)

    7. Delphinidin 3-o-beta-d-galactoside Chloride

    8. (2s,3r,4s,5r,6r)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride

    9. Delphinidin-3-o-galactoside Chloride

    10. Delphinidin-3-o-galactoside

    11. Unii-5i4811ujhv

    12. Delphinidin 3-monogalactoside

    13. Delphinidin-3-beta-d-galactoside

    14. Empetrin Chloride

    15. Delphinidin 3-galactoside Chloride

    16. Hy-n6606

    17. Mfcd05864894

    18. Delphinidin3-o-beta-d-galactosidechloride

    19. Cs-0034341

    20. E88981

    21. Delphinidin-3-galactoside Chloride , Hplc Grade

    22. Delphinidin 3-o-.beta.-d-galactopyranoside

    23. Q27262264

    24. Delphinidin 3-o-beta-d-galactoside Chloride, Analytical Standard

    25. 1-benzopyrylium, 3-(.beta.-d-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Chloride (1:1)

    26. 1-benzopyrylium, 3-(beta-d-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Chloride (1:1)

    2.4 Create Date
    2005-08-09
    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