Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38165
Common Name:	alpha-Ketoglutaric acid oxime
Systematic Name:	(2E)-2-(hydroxyimino)pentanedioic acid
RefMet Name:	alpha-Ketoglutaric acid oxime
Synonyms:	2-Oxoglutaric acid oxime [PubChem Synonyms]
Exact Mass:	161.0324 (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:	C5H7NO5
InChIKey:	RSXBEVMDACDZRB-ZZXKWVIFSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Dicarboxylic acids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CC(=O)O)/C(=NO)/C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	13012726
CHEBI ID:	180453
HMDB ID:	HMDB0002467
Chemspider ID:	20171636
METLIN ID:	6691
NP-MRD ID(NMR):	NP0000893

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	142.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	107.19 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	-0.06
Molar Refractivity:	33.59
Fraction sp3 Carbons:	0.40
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