Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42977
Common Name:	Acamprosate
Systematic Name:	3-acetamidopropane-1-sulfonic acid
RefMet Name:	Acamprosate
Synonyms:	[PubChem Synonyms]
Exact Mass:	181.0409 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C5H11NO4S
InChIKey:	AFCGFAGUEYAMAO-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic sulfonic acids and derivatives [C0004434]
ClassyFire subclass:	Organosulfonic acids and derivatives [C0000270]
ClassyFire direct parent:	Organosulfonic acids [C0001179]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)NCCCS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71158
CHEBI ID:	51041
HMDB ID:	HMDB0014797
Chemspider ID:	64300
EPA CompTox DB:	DTXCID1024259
Plant Metabolite Hub(Pmhub):	MS000000714

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y