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    Glucorapiferin

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: Glucorapiferin, 585-95-5, 2(r)-hydroxy-3-butenyl glucosinolate, S27t66w417, [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3r)-3-hydroxy-n-sulfooxypent-4-enimidothioate, 2(r)-2-hydroxy-3-butenyl glucosinolate
    Molecular Formula
    C11H19NO10S2
    Molecular Weight
    389.4  g/mol
    InChI Key
    MYHSVHWQEVDFQT-ILPXZUKPSA-N
    FDA UNII
    S27T66W417
    glucorapiferin is a natural product found in Isatis tinctoria and Brassica oleracea 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] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate
    2.1.2 InChI
    InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1
    2.1.3 InChI Key
    MYHSVHWQEVDFQT-ILPXZUKPSA-N
    2.1.4 Canonical SMILES
    C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
    2.1.5 Isomeric SMILES
    C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    S27T66W417
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Epi-progoitrin

    2. Epiprogoitrin

    3. Progoitrin, (s)-isomer

    4. Progoitrin, Monopotassium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. Glucorapiferin

    2. 585-95-5

    3. 2(r)-hydroxy-3-butenyl Glucosinolate

    4. S27t66w417

    5. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3r)-3-hydroxy-n-sulfooxypent-4-enimidothioate

    6. 2(r)-2-hydroxy-3-butenyl Glucosinolate

    7. Unii-s27t66w417

    8. (r)-progoitrin

    9. Chebi:79352

    10. Dtxsid20974057

    11. C08425

    12. Q27288480

    13. 1-s-[3-hydroxy-n-(sulfooxy)pent-4-enimidoyl]-1-thiohexopyranose

    14. .beta.-d-glucopyranose, 1-thio-, 1-((3r)-3-hydroxy-n-(sulfooxy)-4-pentenimidate)

    15. 1-s-[(3r)-3-hydroxy-n-(sulfooxy)pent-4-enimidoyl]-1-thio-beta-d-glucopyranose

    16. Beta-d-glucopyranose, 1-thio-, 1-((3r)-3-hydroxy-n-(sulfooxy)-4-pentenimidate

    17. Beta-d-glucopyranose, 1-thio-, 1-(3-hydroxy-n-(sulfooxy)-4-pentenimidate), (r)-

    18. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (3r)-3-hydroxy-n-sulfooxy-pent-4-enimidothioate

    19. Glucopyranose, 1-thio-, 1-((r)-3-hydroxy-4-pentenohydroximate) No-(hydrogen Sulfate), Beta-d-

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 389.4 g/mol
    Molecular Formula C11H19NO10S2
    XLogP3-1.9
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count8
    Exact Mass389.04503815 g/mol
    Monoisotopic Mass389.04503815 g/mol
    Topological Polar Surface Area220 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity548
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1
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