sinigrin

Molecular Formula: C10H16NO9S2-


InChI: InChI=1/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1/fC10H16NO9S2/q-1

InChIKey: InChIKey=PHZOWSSBXJXFOR-RLLWRJMMDQ
SMILES: OC[[email protected]]1O[[email protected]@H](SC(CC=C)=NOS([O-])(=O)=O)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O

CAS number 3952-98-5

Names:
    allylglucosinolate
    C08427
    Sinigrin
    sinigrin
    (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
    3952-98-5

Registries:
    PubChem CID 656569
    Beilstein =1407048
    CAS 3952-98-5 (from NIST)
    ChEBI 9162
    Kegg C08427
    PubChem ID 10622