Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68113
Common Name:	Olprinone hydrochloride
Systematic Name:	5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride
RefMet Name:	Olprinone hydrochloride
Synonyms:	Loprinone hydrochloride; E 1020; NCGC00094507-01; E-1020 [PubChem Synonyms]
Exact Mass:	286.0621 (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:	C14H11ClN4O
InChIKey:	PWTBMBAQRAOAFF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Bipyridines and oligopyridines
ClassyFire direct parent:	Bipyridines and oligopyridines
SMILES:	Cc1c(cc(C#N)c(=O)[nH]1)c1ccc2nccn2c1.Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	115227
CHEBI ID:	34902
HMDB ID:	HMDB0255959
KEGG ID:	C13546
EPA CompTox DB:	DTXCID10197096

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.