Metabolomics Structure Database

 
MW REGNO: 54450
Common Name:L-4-hydroxyphenylglycine
Systematic Name:(2S)-amino(4-hydroxyphenyl)acetic acid
RefMet Name:4-Hydroxyphenylglycine
Synonyms:(2S)-amino(4-hydroxyphenyl)ethanoic acid; L-4-Hydroxyphenylglycine [PubChem Synonyms]
Exact Mass:
167.0582 (neutral)    Calculate m/z:
Formula:C8H9NO3
InChIKey:LJCWONGJFPCTTL-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
NP-MRD NMR spectra:View NMR spectra
SMILES:N[C@@H](c1ccc(O)cc1)C(O)=O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 150.51 Å3 molecule-1  
Toplogical Polar Sufrace Area: 83.55 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: 0.48  
Molar Refractivity: 42.67  
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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