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 [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Oximes [C0000411]
ClassyFire direct parent:	Ketoximes [C0003079]
Massbank MS spectra:	View MS spectra
SMILES:	C/C(=NO)/C(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	101.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.66 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	0.60
Molar Refractivity:	25.44
Fraction sp3 Carbons:	0.50
sp3 Carbons:	2

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