acamprosate calcium

Properties Image MNX_ID MNXM102327 reference chebi:51042 formula C10H20CaN2O8S2 global charge 0 mol weight 400.488 InChIKey BUVGWDNTAWHSKI-UHFFFAOYSA-L InChI InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2 SMILES CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2] MNX internals InChI (mnx) InChI=1/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2 SMILES (mnx) [CH3:12][C:16](=[N:17][CH2:14][CH2:13][CH2:15][S:22]([OH:19])(=[O:20])=[O:21])[OH:18].[CH3:1][C:5](=[N:6][CH2:3][CH2:2][CH2:4][S:11]([OH:8])(=[O:9])=[O:10])[OH:7].[Ca+2:23]

Parent-child relations graph

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