Metabolomics Structure Database

MW REGNO: 37446
Common Name:Phenylacetylglycine
Systematic Name:2-(2-phenylacetamido)acetic acid
RefMet Name:Phenylacetylglycine
Synonyms: [PubChem Synonyms]
Exact Mass:
193.0739 (neutral)    Calculate m/z:
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:N-acyl-alpha amino acids [C0002402]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:68144
CHEBI ID:27480
KEGG ID:C05598
Chemspider ID:61452
BMRB ID:bmse000658
NP-MRD ID(NMR):NP0000810
EPA CompTox DB:DTXCID70120668
Plant Metabolite Hub(Pmhub):MS000005089

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 182.47 Å3 molecule-1  
Toplogical Polar Sufrace Area: 66.40 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 0.71  
Molar Refractivity: 51.28  
Fraction sp3 Carbons: 0.20  
sp3 Carbons: 2  


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