Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49947
Common Name:	2-methylpropanal oxime
Systematic Name:	(NE)-N-(2-methylpropylidene)hydroxylamine
RefMet Name:	2-Methylpropanal oxime
Synonyms:	(1E)-2-methylpropionaldoxime [PubChem Synonyms]
Exact Mass:	87.0684 (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:	C4H9NO
InChIKey:	SYJPAKDNFZLSMV-HWKANZROSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Oximes [C0000411]
ClassyFire direct parent:	Aldoximes [C0003078]
SMILES:	CC(C)/C=N/O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5324282
CHEBI ID:	61143
KEGG ID:	C03219
MetaCyc ID:	2-METHYLPROPANAL-OXIME
Plant Metabolite Hub(Pmhub):	MS000017849

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