Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44759
Common Name:	Ethyl 3-oxobutanoate
Systematic Name:	ethyl 3-oxobutanoate
RefMet Name:	Ethyl 3-oxobutanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	130.0630 (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:	C6H10O3
InChIKey:	XYIBRDXRRQCHLP-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Beta-keto acids and derivatives [C0001114]
ClassyFire direct parent:	Beta-keto acids and derivatives [C0001114]
MoNA MS spectra:	View MS spectra
SMILES:	CCOC(=O)CC(=O)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	8868
CHEBI ID:	386429
HMDB ID:	HMDB0031216
KEGG ID:	C03500
Chemspider ID:	13865426
BMRB ID:	bmse000944
MetaCyc ID:	ETHYL-ACETOACETATE
Plant Metabolite Hub(Pmhub):	MS000017960

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