Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	211014
Common Name:	N-Nitrosoguvacoline
Systematic Name:	methyl 1-nitroso-3,6-dihydro-2H-pyridine-5-carboxylate
RefMet Name:	N-Nitrosoguvacoline
Synonyms:	Nitrosoguvacoline [PubChem Synonyms]
Exact Mass:	170.0691 (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:	C7H10N2O3
InChIKey:	NXEUEKXJAAVKCT-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire direct parent:	Alkaloids and derivatives
SMILES:	COC(=O)C1=CCCN(C1)N=O
Studies:	Available studies (via RefMet name)

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PubChem CID:	62103
CHEBI ID:	82512
KEGG ID:	C19482
Chemspider ID:	55939

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.