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    6''-O-Acetylglycitin

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Acetylglycitin, 134859-96-4, Glycitin 6''-o-acetate, Glycitein 6''-o-acetylglucoside, 6-o-acetylglycitin, 1pdf3a7uie
    Molecular Formula
    C24H24O11
    Molecular Weight
    488.4  g/mol
    InChI Key
    DUBPGEJGGVZKDD-PFKOEMKTSA-N
    FDA UNII
    1PDF3A7UIE
    acetylglycitin is a natural product found in Glycine and Glycine max with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
    2.1.2 InChI
    InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
    2.1.3 InChI Key
    DUBPGEJGGVZKDD-PFKOEMKTSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
    2.1.5 Isomeric SMILES
    CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    1PDF3A7UIE
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Acetylglycitin

    2. 134859-96-4

    3. Glycitin 6''-o-acetate

    4. Glycitein 6''-o-acetylglucoside

    5. 6-o-acetylglycitin

    6. 1pdf3a7uie

    7. Glycitein 7-(6-o-acetyl-beta-d-glucopyranoside)

    8. Acetyl Glycitin (constituent Of Soy Isoflavones) [dsc]

    9. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl Acetate

    10. 7,4'-dihydroxy-6-methoxyisoflavone 7-o-(6''-acetylglucoside)

    11. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-7-yl 6-o-acetyl-.beta.-d-glucopyranoside

    12. Unii-1pdf3a7uie

    13. Acetyl Glycitin

    14. Dtxsid70928782

    15. Chebi:133348

    16. Hy-n4072

    17. Zinc15657768

    18. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-7-yl 6-o-acetyl-beta-d-glucopyranoside

    19. Glycitein 7-(6-o-acetyl-beta-d-glucoside)

    20. Cs-0030646

    21. Glycitein 7-o-beta-d-(6''-o-acetyl)glucoside

    22. Glycitein 7-o-beta-d-(6''-o-acetyl)glucopyranoside

    23. Q27252719

    24. Glycitein 7-(6-o-acetyl-.beta.-d-glucopyranoside)

    25. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-1-benzopyran-7-yl 6-o-acetylhexopyranoside

    26. ((2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-7-yloxy)tetrahydro-2h-pyran-2-yl)methyl Acetate

    27. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-7-yl]oxy}oxan-2-yl]methyl Acetate

    28. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-1-benzopyran-7-yl 6-o-acetyl-beta-d-glucopyranoside

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 488.4 g/mol
    Molecular Formula C24H24O11
    XLogP30.7
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass488.13186158 g/mol
    Monoisotopic Mass488.13186158 g/mol
    Topological Polar Surface Area161 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity792
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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