7-(methylsulfanyl)heptyl-glucosinolate

Properties Image MNX_ID MNXM726208 reference metacycM:CPDQT-296 formula C15H28NO9S3 global charge -1 mol weight 462.588 InChIKey SJHVRBSHKTUXLG-OOMJLXHVSA-M InChI InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1 SMILES CSCCCCCCC/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/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1 SMILES (mnx) [CH3:1][S:26][CH2:8][CH2:6][CH2:4][CH2:2][CH2:3][CH2:5][CH2:7]/[C:11](=[N:16]/[O:25][S:28]([OH:21])(=[O:22])=[O:23])[S:27][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:24]1

Parent-child relations graph

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