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    Cyanidin-3-(6'-Malonylglucoside)

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 171828-62-9, Cyanidin-3-(6'-malonylglucoside), Cyanidin 3-o-(6'-o-malonylglucoside), Cyanidin 3-(6"-malonylglucoside), 3-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-o-(carboxyacetyl)-beta-d-glucopyranoside
    Molecular Formula
    C24H23O14+
    Molecular Weight
    535.4  g/mol
    InChI Key
    ROQLTZUOXIQBDO-JZWLZXDTSA-O
    3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-chromen-1-ylium is a natural product found in Rubus, Vitis vinifera, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
    2.1.2 InChI
    InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1
    2.1.3 InChI Key
    ROQLTZUOXIQBDO-JZWLZXDTSA-O
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 171828-62-9

    2. Cyanidin-3-(6'-malonylglucoside)

    3. Cyanidin 3-o-(6'-o-malonylglucoside)

    4. Cyanidin 3-(6"-malonylglucoside)

    5. 3-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic Acid

    6. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-o-(carboxyacetyl)-beta-d-glucopyranoside

    7. Chebi:31442

    8. Dtxsid80332139

    9. Cyanidin 3-(6''-malonyl)glucoside

    10. Q27114312

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 535.4 g/mol
    Molecular Formula C24H23O14+
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count8
    Exact Mass535.10878040 g/mol
    Monoisotopic Mass535.10878040 g/mol
    Topological Polar Surface Area225 Ų
    Heavy Atom Count38
    Formal Charge1
    Complexity826
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1