Metabolomics Structure Database

 
MW REGNO: 37365
Common Name:L-Kynurenine
Systematic Name:(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
RefMet Name:Kynurenine
Synonyms: [PubChem Synonyms]
Exact Mass:
208.0848 (neutral)    Calculate m/z:
Formula:C10H12N2O3
InChIKey:YGPSJZOEDVAXAB-QMMMGPOBSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Alkyl-phenylketones [C0004298]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:161166
CHEBI ID:16946
HMDB ID:HMDB0000684
KEGG ID:C00328
Chemspider ID:141580
METLIN ID:72
BMRB ID:bmse000172
MetaCyc ID:CPD-14736
NP-MRD ID(NMR):NP0001440
Plant Metabolite Hub(Pmhub):MS000000407

Calculated physicochemical properties (?):

Heavy Atoms: 15  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 193.47 Å3 molecule-1  
Toplogical Polar Sufrace Area: 106.41 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: 0.54  
Molar Refractivity: 55.93  
Fraction sp3 Carbons: 0.20  
sp3 Carbons: 2  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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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