4-methoxyglucobrassicin
Chemical Formula:
C17H21N2O10S2
Molecular Weight:
477.48 Daltons
Monoisotopic Mass:
478.0715863176 Daltons
SMILES:
COC1(=CC=CC2(=C1C(=CN2)CC(=NOS(=O)(=O)[O-])SC3(OC(CO)C(O)C(O)C(O)3)))
InChI:
1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12+/t11-,14-,15+,16-,17+/m1/s1
InChIKey:
Databases
PubChem (CID):
9548646
KEGG:
C08423
ChEBI:
62725
KNApSAcK:
C00000128
MetaNetX:
MNXM10215