Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67756
Common Name:	NICORANDIL
Systematic Name:	2-(pyridine-3-carbonylamino)ethyl nitrate
RefMet Name:	Nicorandil
Synonyms:	Dancor; Ikorel; Adancor; 2-Nicotinamidoethyl nitrate [PubChem Synonyms]
Exact Mass:	211.0593 (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:	C8H9N3O4
InChIKey:	LBHIOVVIQHSOQN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives
ClassyFire direct parent:	Nicotinamides
SMILES:	c1cc(cnc1)C(=O)NCCO[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	47528
CHEBI ID:	31905
HMDB ID:	HMDB0255584
KEGG ID:	C13280
Plant Metabolite Hub(Pmhub):	MS000008307

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.