neoglucobrassicin

Molecular Formula: C17H21N2O10S2-


InChI: InChI=1/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/t12-,14-,15+,16-,17+/m1/s1/fC17H21N2O10S2/q-1

InChIKey: InChIKey=PKKMITFKYRCCOL-QXKIALBYDM
SMILES: COn1cc(CC(S[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)=NOS([O-])(=O)=O)c3ccccc13

CAS number 5187-84-8

Names:
    C08424
    MIMG
    Neoglucobrassicin
    neoglucobrassicin
    1-methoxyindol-3-ylmethylglucosinolate
    1-Methoxy-3-indolylmethylglucosinolate
    1-Methoxy-3-indolylmethyl glucosinolate
    1-methoxy-3-[[N-sulfonatooxy-C-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-carbonimidoyl]methyl]indole
    5187-84-8

Registries:
    PubChem CID 656564
    Beilstein =5199145
    CAS 5187-84-8 (from NIST)
    ChEBI 27506
    Kegg C08424
    PubChem ID 10619