CHEBI:51042 - acamprosate calcium

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ChEBI Name acamprosate calcium
ChEBI ID CHEBI:51042
Stars This entity has been manually annotated by the ChEBI Team.
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Formulae (C5H10NO4S)2.Ca
C10H20CaN2O8S2
Net Charge 0
Average Mass 400.48448
Monoisotopic Mass 400.029
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
InChIKey BUVGWDNTAWHSKI-UHFFFAOYSA-L
SMILES [Ca++].CC(=O)NCCCS([O-])(=O)=O.CC(=O)NCCCS([O-])(=O)=O
ChEBI Ontology
Outgoing acamprosate calcium (CHEBI:51042) has part acamprosate(1−) (CHEBI:51128)
acamprosate calcium (CHEBI:51042) is a organic calcium salt (CHEBI:51031)
IUPAC Name
calcium bis(3-acetamidopropane-1-sulfonate)
Synonyms Sources
1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1) ChemIDplus
Calcium 3-(acetylamino)propane-1-sulfonate ChemIDplus
Manual Xrefs Databases
D02780 KEGG DRUG
DB00659 DrugBank
DE3019350 Patent
US4355043 Patent
View more database links
Registry Number Type Source
77337-73-6 CAS Registry Number ChemIDplus
Last Modified
27 January 2009