Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43318
Common Name:	Pilocarpine
Systematic Name:	(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one
RefMet Name:	Pilocarpine
Synonyms:	[PubChem Synonyms]
Exact Mass:	208.1212 (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:	C11H16N2O2
InChIKey:	QCHFTSOMWOSFHM-WPRPVWTQSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
MoNA MS spectra:	View MS spectra
SMILES:	CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5910
CHEBI ID:	8207
HMDB ID:	HMDB0015217
KEGG ID:	C07474
Chemspider ID:	5699
EPA CompTox DB:	DTXCID60196892
Plant Metabolite Hub(Pmhub):	MS000001787

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