Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38035
Common Name:	Aminoacetone
Systematic Name:	1-aminopropan-2-one
RefMet Name:	Aminoacetone
Synonyms:	[PubChem Synonyms]
Exact Mass:	73.0528 (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:	C3H7NO
InChIKey:	BCDGQXUMWHRQCB-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Alpha-amino ketones [C0000122]
SMILES:	CC(=O)CN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	215
CHEBI ID:	17906
HMDB ID:	HMDB0002134
KEGG ID:	C01888
Chemspider ID:	210
METLIN ID:	6502
MetaCyc ID:	AMINO-ACETONE
EPA CompTox DB:	DTXCID00106430
Plant Metabolite Hub(Pmhub):	MS000017386

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