Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41418
Common Name:	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
Systematic Name:	4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
RefMet Name:	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
Synonyms:	[PubChem Synonyms]
Exact Mass:	207.1008 (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:	C10H13N3O2
InChIKey:	FLAQQSHRLBFIEZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Aryl alkyl ketones
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CN(CCCC(=O)c1cccnc1)N=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	47289
CHEBI ID:	32692
HMDB ID:	HMDB0011603
KEGG ID:	C16453
Chemspider ID:	43038
NP-MRD ID(NMR):	NP0000222
EPA CompTox DB:	DTXCID70881
Plant Metabolite Hub(Pmhub):	MS000025154

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.