Metabolomics Structure Database

 
MW REGNO: 49571
Common Name:Benzoyl ecgonine
Systematic Name:(2R,3S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
RefMet Name:Benzoyl ecgonine
Synonyms: [PubChem Synonyms]
Exact Mass:
289.1314 (neutral)    Calculate m/z:
Formula:C16H19NO4
InChIKey:GVGYEFKIHJTNQZ-CLRIEMFWSA-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:CN1C2CCC1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:442997
CHEBI ID:181959
HMDB ID:HMDB0041836
KEGG ID:C10847
Chemspider ID:391300
Plant Metabolite Hub(Pmhub):MS000001973

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 3  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 270.34 Å3 molecule-1  
Toplogical Polar Sufrace Area: 66.84 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 5  
logP: 2.64  
Molar Refractivity: 77.50  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 8  

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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