Please Wait
Applying Filters...
menu
    • menu
    European CDMO and Gx manufacturer with 75 years of experience in delivering premium APIs to pharmaceutical partners worldwide.

    Virtual Booth

    Contact Supplier

    Minakem delivers API, HPAPI, steroids & CDMO services for generics with FDA/GMP certification, regulatory know-how & proven success.

    Virtual Booth

    Contact Supplier

    USP reference standards; highly characterized specimens of drug substances, impurities, excipients, degradation products & more.

    Virtual Booth

    Contact Supplier

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

    Virtual Booth

    Contact Supplier

    Seqens is an integrated global leader in pharmaceutical solutions & specialty ingredients, & custom-made solutions to our customers.

    Virtual Booth

    Contact Supplier

    Guizhou Utide Biotechnology Co., Ltd. - Specialized GMP manufacturing for next-generation GLP-1 peptide APIs.

    Virtual Booth

    Contact Supplier

    Menu

    Glucobrassicin

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    2D Structure
    Also known as: Glucobrassicin, Indolylmethylglucosinolate, 3-indolylmethylglucosinolate, Ea6eh0iu89, 4356-52-9, 3-img
    Molecular Formula
    C16H20N2O9S2
    Molecular Weight
    448.5  g/mol
    InChI Key
    DNDNWOWHUWNBCK-PIAXYHQTSA-N
    FDA UNII
    EA6EH0IU89
    glucobrassicin 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)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
    2.1.2 InChI
    InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1
    2.1.3 InChI Key
    DNDNWOWHUWNBCK-PIAXYHQTSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
    2.1.5 Isomeric SMILES
    C1=CC=C2C(=C1)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    EA6EH0IU89
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-indolylmethylglucosinolate

    2. Glucobrassicin

    3. Indol-3-ylmethyl Glucosinolate

    2.3.2 Depositor-Supplied Synonyms

    1. Glucobrassicin

    2. Indolylmethylglucosinolate

    3. 3-indolylmethylglucosinolate

    4. Ea6eh0iu89

    5. 4356-52-9

    6. 3-img

    7. Indolylmethyl Glucosinolate

    8. Glucobrassicine

    9. [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1z)-2-(1h-indol-3-yl)-n-sulfooxyethanimidothioate

    10. Indol-3-ylmethylglucosinolate

    11. Unii-ea6eh0iu89

    12. 3-indoleglucobrassicin

    13. 1-s-[2-(1h-indol-3-yl)-n-(sulfooxy)ethanimidoyl]-1-thio-beta-d-glucopyranose

    14. Q27109856

    15. Beta-d-glucopyranose, 1-thio-, 1-(n-(sulfooxy)-1h-indole-3-ethanimidate)

    16. .beta.-d-glucopyranose, 1-thio-, 1-(n-(sulfooxy)-1h-indole-3-ethanimidate), Z-

    17. Glucopyranose, 1-thio-, 1-indole-3-acetohydroximate No-(hydrogen Sulfate), .beta.-d-

    2.4 Create Date
    2006-05-24
    3 Chemical and Physical Properties
    Molecular Weight 448.5 g/mol
    Molecular Formula C16H20N2O9S2
    XLogP3-0.1
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass448.06102257 g/mol
    Monoisotopic Mass448.06102257 g/mol
    Topological Polar Surface Area216 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity686
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    • Privacy policy
    • Terms and conditions
    • Disclaimers
    • LinkedIn
    • Product listings are provided for informational purposes only. We do not supply or sell any products. Any products that may be covered by patent(s) are supplied solely for uses permitted under Section 107A of the Indian Patents Act and not for commercial sale.