Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37635
Common Name:	Pyruvaldehyde
Systematic Name:	2-oxopropanal
RefMet Name:	Pyruvaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	72.0211 (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:	C3H4O2
InChIKey:	AIJULSRZWUXGPQ-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alpha ketoaldehydes [C0001280]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	880
CHEBI ID:	17158
HMDB ID:	HMDB0001167
KEGG ID:	C00546
Chemspider ID:	857
METLIN ID:	6049
MetaCyc ID:	METHYL-GLYOXAL
Natural Products Atlas ID:	NP018043
Plant Metabolite Hub(Pmhub):	MS000015929

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