Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42633
Common Name:	Temazepam
Systematic Name:	7-chloro-3-hydroxy-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
RefMet Name:	Temazepam
Synonyms:	[PubChem Synonyms]
Exact Mass:	300.0666 (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:	C16H13ClN2O2
InChIKey:	SEQDDYPDSLOBDC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodiazepines [C0000295]
ClassyFire subclass:	1,4-benzodiazepines [C0004097]
ClassyFire direct parent:	1,4-benzodiazepines [C0004097]
MoNA MS spectra:	View MS spectra
SMILES:	CN1c2ccc(cc2C(=NC(C1=O)O)c1ccccc1)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5391
CHEBI ID:	195909
HMDB ID:	HMDB0014376
KEGG ID:	C07125
Chemspider ID:	5198
EPA CompTox DB:	DTXCID301309
Plant Metabolite Hub(Pmhub):	MS000001624

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