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    Punicin

    PharmaCompass
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    2D Structure
    Also known as: Pelargonin chloride, 17334-58-6, Pelargonin (glycoside), 4ojv6238uj, Pelargonin (van), 1-benzopyrylium, 3,5-bis(beta-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, chloride
    Molecular Formula
    C27H31ClO15
    Molecular Weight
    631.0  g/mol
    InChI Key
    DIRROHKULXIUCB-DHJOXOLYSA-N
    FDA UNII
    4OJV6238UJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
    2.1.2 InChI
    InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
    2.1.3 InChI Key
    DIRROHKULXIUCB-DHJOXOLYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O.[Cl-]
    2.1.5 Isomeric SMILES
    C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-]
    2.2 Other Identifiers
    2.2.1 UNII
    4OJV6238UJ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Pelargonidin-3,5-diglucoside

    2.3.2 Depositor-Supplied Synonyms

    1. Pelargonin Chloride

    2. 17334-58-6

    3. Pelargonin (glycoside)

    4. 4ojv6238uj

    5. Pelargonin (van)

    6. 1-benzopyrylium, 3,5-bis(beta-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, Chloride

    7. Pelargonidin-3,5-o-diglucoside Chloride

    8. Unii-4ojv6238uj

    9. Einecs 241-360-0

    10. Pelargonidin 3,5-di-o-glucoside

    11. Nsc 87526

    12. Pelargonidin, 3,5-di-beta-d-glucopyranoside

    13. Glucopyranoside, Pelargonidin-3,5 Di-, Beta-d-

    14. Pelargonidin-3,5-diglucoside

    15. Schembl350109

    16. Dtxsid601341528

    17. Mfcd00017590

    18. Pelargonin Chloride, >=90% (hplc)

    19. 3,5-bis(beta-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium Chloride

    20. Pelargonin Chloride, Analytical Standard

    21. 1-benzopyrylium, 3,5-bis(.beta.-d-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-, Chloride

    22. Pelargonidin 3,5-diglucoside [mi]

    23. Pelargonidin 3,5-di-.beta.-d-glucoside

    24. Pelargonidin 3-o-glucoside-5-o-glucoside

    25. J-010897

    26. Pelargonidin 3,5-di-.beta.-d-glucopyranoside

    27. 3,4',5,7-tetrahydroxyflavylium, Chloride, 3,5-diglucoside

    28. 3,5-bis(.beta.-d-glucopyranosyloxy)-4',7-dihydroxyflavylium Chloride

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 631.0 g/mol
    Molecular Formula C27H31ClO15
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count7
    Exact Mass630.1351480 g/mol
    Monoisotopic Mass630.1351480 g/mol
    Topological Polar Surface Area240 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity859
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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