Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41869
Common Name:	2-Keto-6-acetamidocaproate
Systematic Name:	6-acetamido-2-oxohexanoic acid
RefMet Name:	2-Keto-6-acetamidocaproic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	187.0845 (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:	C8H13NO4
InChIKey:	NGCXIFFZXAZRAF-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:	CC(=O)NCCCCC(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	194080
HMDB ID:	HMDB0012150
KEGG ID:	C05548
Chemspider ID:	168403
Plant Metabolite Hub(Pmhub):	MS000018765

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