Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37198
Common Name:	Methylacetoacetic acid
Systematic Name:	methyl 3-oxobutanoate
RefMet Name:	Methylacetoacetic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	116.0473 (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:	C5H8O3
InChIKey:	WRQNANDWMGAFTP-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:	CC(=O)CC(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7757
HMDB ID:	HMDB0000310
Chemspider ID:	13874867
METLIN ID:	5299
Plant Metabolite Hub(Pmhub):	MS000006727

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