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    gallocatechin

    INTERMEDIATES

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: 3371-27-5, (2s,3r)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol, (2s,3r)-gallocatechin, Ent-gallocatechin, Chebi:71225, (2s,3r)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol
    Molecular Formula
    C15H14O7
    Molecular Weight
    306.27  g/mol
    InChI Key
    XMOCLSLCDHWDHP-DOMZBBRYSA-N
    (-)-gallocatechin is a natural product found in Senegalia catechu, Ziziphus mauritiana, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    2.1.2 InChI
    InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1
    2.1.3 InChI Key
    XMOCLSLCDHWDHP-DOMZBBRYSA-N
    2.1.4 Canonical SMILES
    C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 3371-27-5

    2. (2s,3r)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol

    3. (2s,3r)-gallocatechin

    4. Ent-gallocatechin

    5. Chebi:71225

    6. (2s,3r)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

    7. (2s,3r)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromene-3,5,7-triol

    8. (2s,3r)-flavan-3,3',4',5,5',7-hexol

    9. (2s,3r)-flavan-3,5,7,3',4',5'-hexol

    10. (2s,3r)-2-(3,4,5-trihydroxyphenyl)-chroman-3,5,7-triol

    11. (2s,3r)-(-)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromene-3,5,7-triol

    12. (2s,3r)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2h)-benzopyran-3,5,7-triol

    13. L-gallocatechin

    14. 4-gallocatechol

    15. (-)-gallocatechol

    16. Mfcd01632616

    17. Gallocatechin (gc)

    18. Chembl264167

    19. Schembl1742127

    20. Dtxsid10432358

    21. Hy-n0521

    22. Zinc3870337

    23. (?)-gc

    24. Bdbm50373220

    25. Akos015902103

    26. (-)-gallocatechin, Analytical Standard

    27. (-)-gallocatechin, >=98% (hplc)

    28. Ac-34046

    29. As-69567

    30. Cs-0009058

    31. N1872

    32. 371g275

    33. J-500978

    34. Q-100410

    35. Q27139455

    36. (2r,3s)-2-(3,4,5-trihydroxy-phenyl)chroman-3,5,7-triol

    37. (2s,3r)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 306.27 g/mol
    Molecular Formula C15H14O7
    XLogP30
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count1
    Exact Mass306.07395278 g/mol
    Monoisotopic Mass306.07395278 g/mol
    Topological Polar Surface Area131 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity380
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1