N-desmethyl-gliotoxin

Properties Image MNX_ID MNXM148371 reference metacycM:CPD-17051 formula C12H12N2O4S2 global charge 0 mol weight 312.372 InChIKey XBSZMUDABCOEST-OSTYVCCYSA-N InChI InChI=1S/C12H12N2O4S2/c15-5-11-10(18)14-8-6(2-1-3-7(8)16)4-12(14,20-19-11)9(17)13-11/h1-3,7-8,15-16H,4-5H2,(H,13,17)/t7-,8-,11-,12-/m0/s1 SMILES O=C1N2[C@H]3C(=CC=C[C@@H]3O)C[C@@]23SS[C@]1(CO)NC3=O MNX internals InChI (mnx) InChI=1/C12H12N2O4S2/c15-5-11-10(18)14-8-6(2-1-3-7(8)16)4-12(14,20-19-11)9(17)13-11/h1-3,7-8,15-16H,4-5H2,(H,13,17)/t7-,8-,11-,12-/m0/s1 SMILES (mnx) [CH:1]1=[CH:3][C@H:7]([OH:16])[C@@H:8]2[C:6](=[CH:2]1)[CH2:4][C@:12]13[C:9]([OH:17])=[N:13][C@:11]([CH2:5][OH:15])([C:10](=[O:18])[N:14]21)[S:19][S:20]3

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0