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    Technical details about Glucoiberin, learn more about the structure, uses, toxicity, action, side effects and more

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    Glucoiberin

    REF. STANDARDS & IMPURITIES

    PharmaCompass

    Moehs Group, a reference company in the production of pharmaceutical active ingredients.

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

    2D Structure
    1. Also known as: Glucoiberin, 554-88-1, [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1e)-4-methylsulfinyl-n-sulfooxybutanimidothioate, 46v6r5sr5v, 3-(methylsulfinyl)propyl glucosinolate, Glucoiberin(rg)
    Molecular Formula
    C11H21NO10S3
    Molecular Weight
    423.5  g/mol
    InChI Key
    PHYYADMVYQURSX-WWFIZPDBSA-N
    [(E)-(4-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid is a natural product found in Brassica incana, Brassica rapa, and other organisms 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)-4-methylsulfinyl-N-sulfooxybutanimidothioate
    2.1.2 InChI
    InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1
    2.1.3 InChI Key
    PHYYADMVYQURSX-WWFIZPDBSA-N
    2.1.4 Canonical SMILES
    CS(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
    2.1.5 Isomeric SMILES
    CS(=O)CCC/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. Glucoiberin

    2.2.2 Depositor-Supplied Synonyms

    1. Glucoiberin

    2. 554-88-1

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

    4. 46v6r5sr5v

    5. 3-(methylsulfinyl)propyl Glucosinolate

    6. Glucoiberin(rg)

    7. Glucoiberin , Hplc Grade

    8. Unii-46v6r5sr5v

    9. 3-(methylsulfinyl)propylglucosinolate

    10. Mfcd09752807

    2.3 Create Date
    2006-10-04
    3 Chemical and Physical Properties
    Molecular Weight 423.5 g/mol
    Molecular Formula C11H21NO10S3
    XLogP3-2.4
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count9
    Exact Mass423.03275939 g/mol
    Monoisotopic Mass423.03275939 g/mol
    Topological Polar Surface Area236 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity577
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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