1,4-Dimethoxyglucobrassicin

Properties Image MNX_ID MNXM115767 reference chebi:169561 formula C18H24N2O11S2 global charge 0 mol weight 508.527 InChIKey OTCXWQPXFQXGTP-CPNJWEJPSA-N InChI InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+ SMILES COC1=CC=CC2=C1C(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)=CN2OC MNX internals InChI (mnx) InChI=1/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+/t12?,15?,16?,17?,18? SMILES (mnx) [CH3:1][O:28][C:11]1=[CH:5][CH:3]=[CH:4][C:10]2=[C:14]1[C:9]([CH2:6]/[C:13](=[N:19]\[O:31][S:33]([OH:25])(=[O:26])=[O:27])[S:32][CH:18]1[CH:17]([OH:24])[CH:16]([OH:23])[CH:15]([OH:22])[CH:12]([CH2:8][OH:21])[O:30]1)=[CH:7][N:20]2[O:29][CH3:2]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0