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    Delphinidin-3-O-Rutinoside Chloride

    REF. STANDARDS & IMPURITIES

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    2D Structure
    Also known as: 15674-58-5, Delphinidin-3-o-rutinoside chloride, Delphinidin-3-rutinoside, Delphinidin 3-rutinoside (chloride), Tulipanin, 6i4sv29842
    Molecular Formula
    C27H31ClO16
    Molecular Weight
    647.0  g/mol
    InChI Key
    ZOQQFMKYEOHRMC-KFOCXKDFSA-N
    FDA UNII
    6I4SV29842
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride
    2.1.2 InChI
    InChI=1S/C27H30O16.ClH/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9;/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33);1H/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+;/m0./s1
    2.1.3 InChI Key
    ZOQQFMKYEOHRMC-KFOCXKDFSA-N
    2.1.4 Canonical SMILES
    CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O)O)O.[Cl-]
    2.1.5 Isomeric SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O)O)O.[Cl-]
    2.2 Other Identifiers
    2.2.1 UNII
    6I4SV29842
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Delphinidin-3-rutinoside

    2.3.2 Depositor-Supplied Synonyms

    1. 15674-58-5

    2. Delphinidin-3-o-rutinoside Chloride

    3. Delphinidin-3-rutinoside

    4. Delphinidin 3-rutinoside (chloride)

    5. Tulipanin

    6. 6i4sv29842

    7. (2r,3r,4r,5r,6s)-2-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride

    8. Tulipanin Chloride

    9. 3-o-rutinosyldelphinidin

    10. Unii-6i4sv29842

    11. Dtxsid80935523

    12. Hy-114367

    13. Cs-0084053

    14. E80660

    15. Q27264941

    16. Tulipanin Chloride; Delphinidin 3-o-rutinoside Chloride

    17. 1-benzopyrylium, 3-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Chloride (1:1)

    18. 1-benzopyrylium, 3-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Chloride

    19. 3',4',5,5',7-pentahydroxy-3-((6-o-.alpha.-l-rhamnosyl-.beta.-d-glucosyl)oxy)flavylium Chloride

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 647.0 g/mol
    Molecular Formula C27H31ClO16
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count6
    Exact Mass646.1300626 g/mol
    Monoisotopic Mass646.1300626 g/mol
    Topological Polar Surface Area260 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity902
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2