Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42589
Common Name:	Baclofen
Systematic Name:	4-amino-3-(4-chlorophenyl)butanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	213.0557 (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:	C10H12ClNO2
InChIKey:	KPYSYYIEGFHWSV-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Gamma amino acids and derivatives [C0001880]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C(CC(=O)O)CN)Cl
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2284
CHEBI ID:	2972
HMDB ID:	HMDB0014327
Chemspider ID:	2197
EPA CompTox DB:	DTXCID002641
Plant Metabolite Hub(Pmhub):	MS000000491

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