glucobrassicanapin

Molecular Formula: C12H20NO9S2-


InChI: InChI=1/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1/fC12H20NO9S2/q-1

InChIKey: InChIKey=XMJFVIGTHMOGNZ-YNIFVWFJDV
SMILES: OC[[email protected]]1O[[email protected]@H](SC(CCCC=C)=NOS([O-])(=O)=O)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O

CAS number 19041-10-2

Names:
    C08403
    Glucobrassicanapin
    glucobrassicanapin
    pent-4-enylglucosinolate
    (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-pent-4-enyl-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
    19041-10-2
    4-pentenylglucosinolate

Registries:
    PubChem CID 656526
    CAS 19041-10-2 (from NIST)
    ChEBI 5397
    Kegg C08403
    PubChem ID 10599