Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	145746
Common Name:	Bethanechol
Systematic Name:	1-(trimethylazaniumyl)propan-2-yl carbamate
Synonyms:	(2-hydroxypropyl)trimethylammonium carbamate; 2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium; 2-carbamoyloxypropyl-trimethylazanium; Amidopropyldimethylbetaine; Bethanechol; Carbamoyl-beta-methylcholine; carbamoyl-?-methylcholine; Carbamyl-beta-methylcholine; carbamyl-?-methylcholine [PubChem Synonyms]
Exact Mass:	161.1290 (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:	C7H17N2O2
InChIKey:	NZUPCNDJBJXXRF-UHFFFAOYSA-O
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Quaternary ammonium salts
ClassyFire direct parent:	Tetraalkylammonium salts
SMILES:	CC(C[N+](C)(C)C)OC(=O)N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2370
CHEBI ID:	3084
HMDB ID:	HMDB0015154
Drugbank ID:	DB01019
CHEMBL ID:	CHEMBL1482
Plant Metabolite Hub(Pmhub):	MS000019384

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.