Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49657
Common Name:	Nnal-n-oxide
Systematic Name:	3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1$l^{5}-pyridin-1-one
RefMet Name:	NNAL-N-oxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	225.1113 (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:	C10H15N3O3
InChIKey:	DKBKTKUNVONEGX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Pyridinium derivatives
ClassyFire direct parent:	Pyridinium derivatives
SMILES:	CN(CCCC(c1ccc[n+](c1)[O-])O)N=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	150097
CHEBI ID:	82589
HMDB ID:	HMDB0041953
KEGG ID:	C19603
Chemspider ID:	132320
Plant Metabolite Hub(Pmhub):	MS000027287

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.