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CHEBI:51042 - acamprosate calcium

ChEBI IDCHEBI:51042
ChEBI Nameacamprosate calcium
Stars
Last Modified27 January 2009
SubmitterInma Spiteri
DownloadsMolfile
Formula2C5H10NO4S.Ca
Net Charge0
Average Mass400.488
Monoisotopic Mass400.02870
SMILESCC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=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
InChIKeyBUVGWDNTAWHSKI-UHFFFAOYSA-L
ChEBI Ontology
Outgoing Relation(s)
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  Source
1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)ChemIDplus
Calcium 3-(acetylamino)propane-1-sulfonateChemIDplus
Manual XrefsDatabases
D02780KEGG DRUG
DB00659DrugBank
DE3019350Patent
US4355043Patent
Registry NumbersSources
CAS:77337-73-6ChemIDplus