Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52149
Common Name:	5-hydroxy-L-kynurenine
Systematic Name:	3-(2-amino-5-hydroxybenzoyl)-L-alanine
Synonyms:	(2S)-2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid [PubChem Synonyms]
Exact Mass:	224.0797 (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:	C10H12N2O4
InChIKey:	OTDQYOVYQQZAJL-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)N
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9548587
CHEBI ID:	36408
HMDB ID:	HMDB0012819
KEGG ID:	C05651
Plant Metabolite Hub(Pmhub):	MS000018812

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