Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42997
Common Name:	Midazolam
Systematic Name:	12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene
RefMet Name:	Midazolam
Synonyms:	[PubChem Synonyms]
Exact Mass:	325.0782 (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:	C18H13ClFN3
InChIKey:	DDLIGBOFAVUZHB-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:	Cc1ncc2CN=C(c3ccccc3F)c3cc(ccc3n12)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4192
CHEBI ID:	127611
HMDB ID:	HMDB0014821
KEGG ID:	C07524
Chemspider ID:	4047
EPA CompTox DB:	DTXCID503320
Plant Metabolite Hub(Pmhub):	MS000001782

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