Metabolomics Structure Database

 
MW REGNO: 43028
Common Name:Procaine
Systematic Name:2-(diethylamino)ethyl 4-aminobenzoate
RefMet Name:Procaine
Synonyms: [PubChem Synonyms]
Exact Mass:
236.1525 (neutral)    Calculate m/z:
Formula:C13H20N2O2
InChIKey:MFDFERRIHVXMIY-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Benzoic acid esters [C0001350]
Massbank MS spectra:View MS spectra
SMILES:CCN(CC)CCOC(=O)c1ccc(cc1)N
Studies:Available studies (via RefMet name)

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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

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