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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External database links:

PubChem CID:4914
CHEBI ID:8430
HMDB ID:HMDB0014859
KEGG ID:C07375
Chemspider ID:4745
EPA CompTox DB:DTXCID5025021
Plant Metabolite Hub(Pmhub):MS000004464

Calculated physicochemical properties (?):

Heavy Atoms: 17  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 7  
van der Waals Molecular volume: 239.22 Å3 molecule-1  
Toplogical Polar Sufrace Area: 55.56 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 3  
logP: 2.91  
Molar Refractivity: 70.88  
Fraction sp3 Carbons: 0.46  
sp3 Carbons: 6  

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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