7-Methylthioheptyl-desulfoglucosinolate

Properties Image MNX_ID MNXM10427 reference keggC:C21650 formula C15H29NO6S2 global charge 0 mol weight 383.532 InChIKey HRWHFIDSPSFJJQ-OOMJLXHVSA-N InChI InChI=1S/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3/b16-11-/t10-,12-,13+,14-,15+/m1/s1 SMILES CSCCCCCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MNX internals InChI (mnx) InChI=1/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3/b16-11-/t10-,12-,13+,14-,15+/m1/s1 SMILES (mnx) [CH3:1][S:23][CH2:8][CH2:6][CH2:4][CH2:2][CH2:3][CH2:5][CH2:7]/[C:11](=[N:16]/[OH:21])[S:24][C@H:15]1[C@H:14]([OH:20])[C@@H:13]([OH:19])[C@H:12]([OH:18])[C@@H:10]([CH2:9][OH:17])[O:22]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0