ampicillin trihydrate

Properties Image MNX_ID MNXM152250 reference chebi:31209 formula C16H25N3O7S global charge 0 mol weight 403.457 InChIKey RXDALBZNGVATNY-CWLIKTDRSA-N InChI InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1 SMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O.O.O.O MNX internals InChI (mnx) InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1 SMILES (mnx) [CH3:1][C:16]1([CH3:2])[C@H:11]([C:15](=[O:22])[OH:23])[N:19]2[C:13](=[O:21])[C@@H:10]([N:18]=[C:12]([C@@H:9]([C:8]3=[CH:6][CH:4]=[CH:3][CH:5]=[CH:7]3)[NH2:17])[OH:20])[C@H:14]2[S:24]1.[OH2:25].[OH2:26].[OH2:27]

Parent-child relations graph

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