Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43404
Common Name:	Ciclopirox
Systematic Name:	6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one
RefMet Name:	Ciclopirox
Synonyms:	[PubChem Synonyms]
Exact Mass:	207.1259 (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:	C12H17NO2
InChIKey:	SCKYRAXSEDYPSA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Hydropyridines [C0002224]
ClassyFire direct parent:	Pyridinones [C0001160]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cc(C2CCCCC2)n(c(=O)c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2749
CHEBI ID:	453011
HMDB ID:	HMDB0015319
Chemspider ID:	2647
EPA CompTox DB:	DTXCID2028193
Plant Metabolite Hub(Pmhub):	MS000237516

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