glionitrin A

Properties Image MNX_ID MNXM105372 reference chebi:65967 formula C13H11N3O5S2 global charge 0 mol weight 353.381 InChIKey VRFJINVAZRAFHH-STQMWFEESA-N InChI InChI=1S/C13H11N3O5S2/c1-14-10(18)12-5-7-2-3-8(16(20)21)4-9(7)15(12)11(19)13(14,6-17)23-22-12/h2-4,17H,5-6H2,1H3/t12-,13-/m0/s1 SMILES CN1C(=O)[C@@]23CC4=CC=C([N+](=O)[O-])C=C4N2C(=O)[C@]1(CO)SS3 MNX internals InChI (mnx) InChI=1/C13H11N3O5S2/c1-14-10(18)12-5-7-2-3-8(16(20)21)4-9(7)15(12)11(19)13(14,6-17)23-22-12/h2-4,17H,5-6H2,1H3/t12-,13-/m0/s1 SMILES (mnx) [CH3:1][N:14]1[C:10](=[O:18])[C@@:12]23[CH2:5][C:7]4=[CH:2][CH:3]=[C:8]([N+:16]([O-:20])=[O:21])[CH:4]=[C:9]4[N:15]2[C:11](=[O:19])[C@:13]1([CH2:6][OH:17])[S:23][S:22]3

Parent-child relations graph

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