Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42632
Common Name:	Pregabalin
Systematic Name:	(3S)-3-(aminomethyl)-5-methylhexanoic acid
RefMet Name:	Pregabalin
Synonyms:	[PubChem Synonyms]
Exact Mass:	159.1259 (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:	C8H17NO2
InChIKey:	AYXYPKUFHZROOJ-ZETCQYMHSA-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:	CC(C)C[C@@H](CC(=O)O)CN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5486971
CHEBI ID:	64356
HMDB ID:	HMDB0014375
Chemspider ID:	4589156
EPA CompTox DB:	DTXCID40210005
Plant Metabolite Hub(Pmhub):	MS000001769

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