temocillin disodium

Properties Image MNX_ID MNXM131056 reference chebi:52434 formula C16H16N2Na2O7S2 global charge 0 mol weight 458.425 InChIKey MRGCZDWBFFUEES-CWBCWDDISA-L InChI InChI=1S/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t8?,9-,14+,16-;;/m0../s1 SMILES CO[C@@]1(NC(=O)C(C(=O)[O-])C2=CSC=C2)C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@@H]21.[Na+].[Na+] MNX internals InChI (mnx) InChI=1/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/t8?,9-,14+,16-;;/m0../s1 SMILES (mnx) [CH3:1][C:15]1([CH3:2])[C@H:9]([C:12](=[O:22])[OH:23])[N:18]2[C:13](=[O:24])[C@:16]([N:17]=[C:10]([CH:8]([C:7]3=[CH:6][S:26][CH:5]=[CH:4]3)[C:11](=[O:20])[OH:21])[OH:19])([O:25][CH3:3])[C@H:14]2[S:27]1.[Na+:28].[Na+:29]

Parent-child relations graph

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