Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53254
Common Name:	Levetiracetam
Systematic Name:	(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
RefMet Name:	Levetiracetam
Synonyms:	(-)-(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide; (S)-(-)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide; (S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide; Levetiracetam; UCB-L 059 [PubChem Synonyms]
Exact Mass:	170.1055 (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:	C8H14N2O2
InChIKey:	HPHUVLMMVZITSG-LURJTMIESA-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:	Alpha amino acids and derivatives [C0000060]
Massbank MS spectra:	View MS spectra
SMILES:	CC[C@@H](C(N)=O)N1CCCC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5284583
CHEBI ID:	6437
HMDB ID:	HMDB0015333
KEGG ID:	C07841
EPA CompTox DB:	DTXCID3026510
Plant Metabolite Hub(Pmhub):	MS000000627

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	168.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.40 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	0.44
Molar Refractivity:	45.22
Fraction sp3 Carbons:	0.75
sp3 Carbons:	6

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