glucoerucin

Molecular Formula: C₁₂H₂₂NO₉S₃^-

InChI: InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H22NO9S3/q-1

InChIKey: InChIKey=GKUMMDFLKGFCKH-XXNQZNNHDU
SMILES: CSCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O

CAS number 21973-56-8

Names:
    C08409
    Glucoerucin
    glucoerucin
    (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-(4-methylsulfanylbutyl)-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
    21973-56-8
    4-methylthiobutylglucosinolate

Registries:
    PubChem CID 656538
    Beilstein =3916831
    CAS 21973-56-8 (from NIST)
    ChEBI 5404
    Kegg C08409
    PubChem ID 10605