mono(methylsulfanyl)gliotoxin

Properties Image MNX_ID MNXM148356 reference metacycM:CPD-17455 formula C14H18N2O4S2 global charge 0 mol weight 342.442 InChIKey KGDXJAMCZBMXFU-DUBDDPSESA-N InChI InChI=1S/C14H18N2O4S2/c1-15-12(20)14(22-2)6-8-4-3-5-9(18)10(8)16(14)11(19)13(15,21)7-17/h3-5,9-10,17-18,21H,6-7H2,1-2H3/t9-,10-,13+,14+/m0/s1 SMILES CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@](S)(CO)N(C)C2=O MNX internals InChI (mnx) InChI=1/C14H18N2O4S2/c1-15-12(20)14(22-2)6-8-4-3-5-9(18)10(8)16(14)11(19)13(15,21)7-17/h3-5,9-10,17-18,21H,6-7H2,1-2H3/t9-,10-,13+,14+/m0/s1 SMILES (mnx) [CH3:1][N:15]1[C:12](=[O:20])[C@:14]2([S:22][CH3:2])[CH2:6][C:8]3=[CH:4][CH:3]=[CH:5][C@H:9]([OH:18])[C@H:10]3[N:16]2[C:11](=[O:19])[C@@:13]1([CH2:7][OH:17])[SH:21]

Parent-child relations graph

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