Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41870
Common Name:	2-Keto-6-aminocaproate
Systematic Name:	6-amino-2-oxohexanoic acid
RefMet Name:	2-Keto-6-aminocaproate
Synonyms:	[PubChem Synonyms]
Exact Mass:	145.0739 (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:	C6H11NO3
InChIKey:	GWENQMVPLJAMAE-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Medium-chain keto acids and derivatives [C0001415]
ClassyFire direct parent:	Medium-chain keto acids and derivatives [C0001415]
SMILES:	C(CCN)CC(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	439954
CHEBI ID:	17534
HMDB ID:	HMDB0012151
KEGG ID:	C03239
Chemspider ID:	388981
MetaCyc ID:	2-KETO-6-AMINO-CAPROATE
Plant Metabolite Hub(Pmhub):	MS000017864

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