Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43419
Common Name:	Flumazenil
Systematic Name:	ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
RefMet Name:	Flumazenil
Synonyms:	[PubChem Synonyms]
Exact Mass:	303.1019 (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:	C15H14FN3O3
InChIKey:	OFBIFZUFASYYRE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodiazepines [C0000295]
ClassyFire subclass:	1,4-benzodiazepines [C0004097]
ClassyFire direct parent:	Imidazo[1,5-a][1,4]benzodiazepines [C0004098]
MoNA MS spectra:	View MS spectra
SMILES:	CCOC(=O)c1c2CN(C)C(=O)c3cc(ccc3n2cn1)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3373
CHEBI ID:	5103
HMDB ID:	HMDB0015336
KEGG ID:	C07825
Chemspider ID:	3256
EPA CompTox DB:	DTXCID703064
Plant Metabolite Hub(Pmhub):	MS000001582

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