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    0886AB

    DIGITAL CONTENT

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: Glucoraphanin, 21414-41-5, Glucorafanin, Sulforaphane glucosinolate, 4-(methylsulfinyl)butyl glucosinolate, Glucoraphani potassium salt
    Molecular Formula
    C12H23NO10S3
    Molecular Weight
    437.5  g/mol
    InChI Key
    GMMLNKINDDUDCF-RFOBZYEESA-N
    [(E)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid is a natural product found in Arabidopsis thaliana and Brassica with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
    2.1.2 InChI
    InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
    2.1.3 InChI Key
    GMMLNKINDDUDCF-RFOBZYEESA-N
    2.1.4 Canonical SMILES
    CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
    2.1.5 Isomeric SMILES
    CS(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Beta-d-glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-n-(sulfooxy)pentanimidate)

    2. Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)valerohydroximate) No-(hydrogen Sulfate), Beta-d-

    3. Glucoraphanin

    2.2.2 Depositor-Supplied Synonyms

    1. Glucoraphanin

    2. 21414-41-5

    3. Glucorafanin

    4. Sulforaphane Glucosinolate

    5. 4-(methylsulfinyl)butyl Glucosinolate

    6. Glucoraphani Potassium Salt

    7. Ccris 9055

    8. Schembl16653150

    9. Dtxsid90894071

    10. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1e)-5-methylsulfinyl-n-sulfooxypentanimidothioate

    11. Hy-n4068

    12. Mfcd08460269

    13. Akos015951184

    14. Cs-7914

    15. Db15436

    16. Ac-34412

    17. A879116

    18. (((5-(methylsulfinyl)-1-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)thio)pentylidene)amino)oxy)sulfonic Acid

    2.3 Create Date
    2006-10-04
    3 Chemical and Physical Properties
    Molecular Weight 437.5 g/mol
    Molecular Formula C12H23NO10S3
    XLogP3-2.1
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count10
    Exact Mass437.04840945 g/mol
    Monoisotopic Mass437.04840945 g/mol
    Topological Polar Surface Area236 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity593
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1