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Suanfarma Suanfarma

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

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    Glucobrassicanapin

    REF. STANDARDS & IMPURITIES

    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: 4-pentenyl glucosinolate, 19041-10-2, Chebi:79318, [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1z)-n-sulfooxyhex-5-enimidothioate, 1-s-[(1z)-n-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-d-glucopyranose
    Molecular Formula
    C12H21NO9S2
    Molecular Weight
    387.4  g/mol
    InChI Key
    XMJFVIGTHMOGNZ-AHMUMSBHSA-N
    [(Z)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxysulfonic acid is a natural product found in Brassica incana, Lepidium meyenii, 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] (1Z)-N-sulfooxyhex-5-enimidothioate
    2.1.2 InChI
    InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
    2.1.3 InChI Key
    XMJFVIGTHMOGNZ-AHMUMSBHSA-N
    2.1.4 Canonical SMILES
    C=CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
    2.1.5 Isomeric SMILES
    C=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 Depositor-Supplied Synonyms

    1. 4-pentenyl Glucosinolate

    2. 19041-10-2

    3. Chebi:79318

    4. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1z)-n-sulfooxyhex-5-enimidothioate

    5. 1-s-[(1z)-n-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-d-glucopyranose

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 387.4 g/mol
    Molecular Formula C12H21NO9S2
    XLogP3-0.4
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count9
    Exact Mass387.06577359 g/mol
    Monoisotopic Mass387.06577359 g/mol
    Topological Polar Surface Area200 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity533
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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