Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67481
Common Name:	Oxotremorine
Systematic Name:	1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
RefMet Name:	Oxotremorine
Synonyms:	Oxytremorine; Oxotremorin; Tremorine, oxo-; 2'-Oxopyrrolidino-1-pyrrolidino-4-butyne; MLS000766260 [PubChem Synonyms]
Exact Mass:	206.1419 (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:	C12H18N2O
InChIKey:	RSDOPYMFZBJHRL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolidines [C0000218]
ClassyFire subclass:	N-alkylpyrrolidines [C0003449]
ClassyFire direct parent:	N-alkylpyrrolidines [C0003449]
MoNA MS spectra:	View MS spectra
SMILES:	C1CCN(C1)CC#CCN1CCCC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4630
HMDB ID:	HMDB0256004
KEGG ID:	C07485
EPA CompTox DB:	DTXCID10142743
Plant Metabolite Hub(Pmhub):	MS000019559

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