Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	145941
Common Name:	Dantrolene
Systematic Name:	1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione
RefMet Name:	Dantrolene
Synonyms:	1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin; Dantrolene; Dantroleno; Dantrolenum [PubChem Synonyms]
Exact Mass:	314.0651 (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:	C14H10N4O5
InChIKey:	OZOMQRBLCMDCEG-VIZOYTHASA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azolidines [C0002491]
ClassyFire subclass:	Imidazolidines [C0000250]
ClassyFire direct parent:	Imidazolidinones [C0001149]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1c1ccc(/C=N/N2CC(=O)NC2=O)o1)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6914273
CHEBI ID:	4317
HMDB ID:	HMDB0015350
KEGG ID:	C06939
Drugbank ID:	DB01219
Plant Metabolite Hub(Pmhub):	MS000004583

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