Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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]
Massbank 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)

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All Database Links Calculated Properties Human Pathways

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

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