RefMet Compound Details

RefMet IDRM0136480
MW structure42977 (View MW Metabolite Database details)
RefMet nameAcamprosate
Systematic name3-acetamidopropane-1-sulfonic acid
SMILESCC(=O)NCCCS(=O)(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass181.040879 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC5H11NO4SView other entries in RefMet with this formula
InChIInChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
InChIKeyAFCGFAGUEYAMAO-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassOrganosulfonic acids
Sub ClassOrganosulfonic acids
Pubchem CID71158
ChEBI ID51041
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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