Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	129945
Common Name:	Guvacoline
Systematic Name:	methyl 1,2,3,6-tetrahydropyridine-5-carboxylate
RefMet Name:	Guvacoline
Synonyms:	Norarecoline [PubChem Synonyms]
Exact Mass:	141.0790 (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:	C7H11NO2
InChIKey:	DYPLDWLIOGXSSE-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
SMILES:	COC(=O)C1=CCCNC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	160492
CHEMBL ID:	CHEMBL268808
EPA CompTox DB:	DTXCID40120296
Plant Metabolite Hub(Pmhub):	MS000004119

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