Metabolomics Structure Database

 
MW REGNO: 66985
Common Name:L-alpha-phenylglycine
Systematic Name:(2S)-amino(phenyl)acetic acid
RefMet Name:2-Phenylglycine
Synonyms:(alphaS)-alpha-aminobenzeneacetic acid; L-(+)-2-Phenylglycine; L-(+)-alpha-Aminophenylacetic acid; L-(+)-alpha-Phenylglycine; L-Phenylglycine [PubChem Synonyms]
Exact Mass:
151.0633 (neutral)    Calculate m/z:
Formula:C8H9NO2
InChIKey:ZGUNAGUHMKGQNY-ZETCQYMHSA-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:Alpha amino acids [C0002404]
MoNA MS spectra:View MS spectra
SMILES:N[C@H](C(O)=O)c1ccccc1
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 141.72 Å3 molecule-1  
Toplogical Polar Sufrace Area: 63.32 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 2  
logP: 0.77  
Molar Refractivity: 41.01  
Fraction sp3 Carbons: 0.12  
sp3 Carbons: 1  

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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