Metabolomics Structure Database

 
MW REGNO: 52148
Common Name:5-hydroxy-N-formyl-L-kynurenine
Systematic Name:(2S)-2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid
RefMet Name:5-Hydroxy-N-formyl-L-kynurenine
Synonyms: [PubChem Synonyms]
Exact Mass:
252.0746 (neutral)    Calculate m/z:
Formula:C11H12N2O5
InChIKey:LSTOUSIIVKMJBU-QMMMGPOBSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Alkyl-phenylketones [C0004298]
SMILES:c1cc(c(cc1O)C(=O)C[C@@H](C(=O)O)N)NC=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9548588
CHEBI ID:36407
KEGG ID:C05648
Plant Metabolite Hub(Pmhub):MS000018809

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 5  
van der Waals Molecular volume: 225.71 Å3 molecule-1  
Toplogical Polar Sufrace Area: 129.72 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 5  
logP: 0.23  
Molar Refractivity: 62.86  
Fraction sp3 Carbons: 0.18  
sp3 Carbons: 2  

Human Pathway links:

HMDB and KEGG 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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