Metabolomics Structure Database

 
MW REGNO: 50896
Common Name:N(5)-ethyl-L-glutamine
Systematic Name:(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;N(5)-ethyl-L-glutamine
RefMet Name:N(5)-Ethyl-glutamine
Synonyms:Theanine [PubChem Synonyms]
Exact Mass:
174.1004 (neutral)    Calculate m/z:
Formula:C7H14N2O3
InChIKey:DATAGRPVKZEWHA-YFKPBYRVSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Glutamine and derivatives [C0004315]
Massbank MS spectra:View MS spectra
SMILES:CCNC(=O)CC[C@@H](N)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:439378
CHEBI ID:17394
HMDB ID:HMDB0034365
KEGG ID:C01047
MetaCyc ID:CPD-9384
Plant Metabolite Hub(Pmhub):MS000007670
PhytoHub ID:PHUB002334

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 172.75 Å3 molecule-1  
Toplogical Polar Sufrace Area: 92.42 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: -0.11  
Molar Refractivity: 44.53  
Fraction sp3 Carbons: 0.71  
sp3 Carbons: 5  

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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