Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44346
Common Name:	Arecoline
Systematic Name:	methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
RefMet Name:	Arecoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	155.0946 (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:	C8H13NO2
InChIKey:	HJJPJSXJAXAIPN-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
SMILES:	CN1CCC=C(C1)C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2230
CHEBI ID:	2814
HMDB ID:	HMDB0030353
KEGG ID:	C10129
Chemspider ID:	13872064
EPA CompTox DB:	DTXCID502617
Plant Metabolite Hub(Pmhub):	MS000004029
PhytoHub ID:	PHUB000837

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.