Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70729
Common Name:	2,3-butanedione monoxime
Systematic Name:	(3E)-3-hydroxyiminobutan-2-one
RefMet Name:	2,3-Butanedione monoxime
Synonyms:	Diacetylmonoxime; Biacetyl monoxime; Biacetyl monooxime; Diacetyl monooxime; Diacetylmonooxime [PubChem Synonyms]
Exact Mass:	101.0477 (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:	C4H7NO2
InChIKey:	FSEUPUDHEBLWJY-HWKANZROSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Oximes
ClassyFire direct parent:	Ketoximes
Massbank MS spectra:	View MS spectra
SMILES:	C/C(=NO)/C(=O)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6409633
CHEBI ID:	4480
HMDB ID:	HMDB0245382
KEGG ID:	C07509
Plant Metabolite Hub(Pmhub):	MS000019564

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.