glucoiberin

Properties Image MNX_ID MNXM740885 reference metacycM:3-METHYLSULFINYLPROPYL-GLUCOSINOLATE formula C11H20NO10S3 global charge -1 mol weight 422.479 InChIKey PHYYADMVYQURSX-XEAHXTBRSA-M InChI InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7-/t6-,8-,9+,10-,11+,24?/m1/s1 SMILES CS(=O)CCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7-/t6-,8-,9+,10-,11+,24?/m1/s1 SMILES (mnx) [CH3:1][S:24]([CH2:4][CH2:2][CH2:3]/[C:7](=[N:12]/[O:22][S:25]([OH:18])(=[O:19])=[O:20])[S:23][C@H:11]1[C@H:10]([OH:16])[C@@H:9]([OH:15])[C@H:8]([OH:14])[C@@H:6]([CH2:5][OH:13])[O:21]1)=[O:17]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 0