S-(hydroxymethyl)mycothiol

Properties Image MNX_ID MNXM2726 reference chebi:61586 formula C18H32N2O13S global charge 0 mol weight 516.522 InChIKey QHDGYCVBKYWETJ-QFVXKRNMSA-N InChI InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 SMILES CC(=O)N[C@@H](CSCO)C(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 SMILES (mnx) [CH3:1][C:5](=[N:19][C@@H:6]([CH2:3][S:34][CH2:4][OH:22])[C:17](=[N:20][C@@H:8]1[C@@H:10]([OH:25])[C@H:9]([OH:24])[C@@H:7]([CH2:2][OH:21])[O:32][C@@H:18]1[O:33][C@H:16]1[C@H:14]([OH:29])[C@@H:12]([OH:27])[C@H:11]([OH:26])[C@@H:13]([OH:28])[C@H:15]1[OH:30])[OH:31])[OH:23]

Parent-child relations graph

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