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    Technical details about 6''-O-Malonylglycitin, learn more about the structure, uses, toxicity, action, side effects and more

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    6''-O-Malonylglycitin

    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: Malonylglycitin, Glycitin 6''-o-malonate, Glycitein 6''-o-malonylglucoside, 7625lxb9m8, 3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid, Malonyl glycitin
    Molecular Formula
    C25H24O13
    Molecular Weight
    532.4  g/mol
    InChI Key
    OWMHCYFEIJPHFB-GOZZSVHWSA-N
    FDA UNII
    7625LXB9M8
    malonylglycitin 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
    3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
    2.1.2 InChI
    InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1
    2.1.3 InChI Key
    OWMHCYFEIJPHFB-GOZZSVHWSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O
    2.1.5 Isomeric SMILES
    COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    7625LXB9M8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Malonylglycitin

    2. Glycitin 6''-o-malonate

    3. Glycitein 6''-o-malonylglucoside

    4. 7625lxb9m8

    5. 3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic Acid

    6. Malonyl Glycitin

    7. 4h-1-benzopyran-4-one, 7-((6-o-(2-carboxyacetyl)-.beta.-d-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-6-methoxy-

    8. 4h-1-benzopyran-4-one, 7-[[6-o-(2-carboxyacetyl)-.beta.-d-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-6-methoxy-

    9. Unii-7625lxb9m8

    10. Chebi:80374

    11. Dtxsid701314722

    12. Zinc30730350

    13. Q27149386

    14. Malonyl Glycitin (constituent Of Soy Isoflavones) [dsc]

    15. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-1-benzopyran-7-yl 6-o-(carboxyacetyl)-beta-d-glucopyranoside

    16. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-8-yl 6-o-(carboxyacetyl)-.beta.-d-glucopyranoside

    17. 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4h-chromen-8-yl 6-o-(carboxyacetyl)-beta-d-glucopyranoside

    18. 3-oxo-3-{[(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]methoxy}propanoic Acid

    19. 4h-1-benzopyran-4-one, 7-((6-o-(2-carboxyacetyl)-beta-d-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-6-methoxy-

    2.4 Create Date
    2008-02-08
    3 Chemical and Physical Properties
    Molecular Weight 532.4 g/mol
    Molecular Formula C25H24O13
    XLogP30.4
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count9
    Exact Mass532.12169082 g/mol
    Monoisotopic Mass532.12169082 g/mol
    Topological Polar Surface Area199 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity898
    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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