glucobrassicin


InChI: InChI=1/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)/p-1/t11-,13-,14+,15-,16+/m1/s1/fC16H19N2O9S2/q-1

InChIKey: InChIKey=DNDNWOWHUWNBCK-VHBGDEECDL
SMILES: OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

CAS number 4356-52-9

Names:
    Glucobrassicin
    glucobrassicin
    3-IMG
    3-Indolylmethylglucosinolate
    3-Indolylmethyl glucosinolate

Registries:
    PubChem CID 656506
    Beilstein =504069
    CAS 4356-52-9 (from NIST)
    ChEBI 29028
    Kegg C05837
    PubChem ID 8130