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    Delphinidin-3-Sambubioside Chloride

    PharmaCompass
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    2D Structure
    Also known as: Delphinidin 3-o-beta-sambubioside chloride, 3-(((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2s,3r,4s,5r)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium chloride, 3-(((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2s,3r,4s,5r)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenyliumchloride
    Molecular Formula
    C26H29ClO16
    Molecular Weight
    632.9  g/mol
    InChI Key
    BNDHUCYNCNEUSY-CPXTURKASA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;chloride
    2.1.2 InChI
    InChI=1S/C26H28O16.ClH/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8;/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33);1H/t14-,17-,19+,20-,21+,22-,24-,25+,26-;/m1./s1
    2.1.3 InChI Key
    BNDHUCYNCNEUSY-CPXTURKASA-N
    2.1.4 Canonical SMILES
    C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O)O)O)O.[Cl-]
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O)O)O)O.[Cl-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Delphinidin 3-o-beta-sambubioside Chloride

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

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

    2.3 Create Date
    2015-12-22
    3 Chemical and Physical Properties
    Molecular Weight 632.9 g/mol
    Molecular Formula C26H29ClO16
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count6
    Exact Mass632.1144125 g/mol
    Monoisotopic Mass632.1144125 g/mol
    Topological Polar Surface Area260 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity871
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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