bacillithiol

Properties Image MNX_ID MNXM43231 reference chebi:64876 formula C13H21N2O10S global charge -1 mol weight 397.382 InChIKey UHNHELGKNQMNGF-AOQKXWSCSA-M InChI InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/p-1/t4-,5-,6+,8+,9+,10+,13-/m0/s1 SMILES [NH3+][C@@H](CS)C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1 SMILES (mnx) [CH2:1]([C@@H:5]([C:12](=[O:22])[OH:23])[O:24][C@@H:13]1[C@H:8]([N:15]=[C:11]([C@H:4]([CH2:3][SH:26])[NH2:14])[OH:21])[C@@H:10]([OH:20])[C@H:9]([OH:19])[C@@H:6]([CH2:2][OH:16])[O:25]1)[C:7](=[O:17])[OH:18]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0