Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42765
Common Name:	Alprazolam
Systematic Name:	12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene
RefMet Name:	Alprazolam
Synonyms:	[PubChem Synonyms]
Exact Mass:	308.0829 (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:	C17H13ClN4
InChIKey:	VREFGVBLTWBCJP-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:	Cc1nnc2CN=C(c3ccccc3)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:	2118
CHEBI ID:	2611
HMDB ID:	HMDB0014548
KEGG ID:	C06817
Chemspider ID:	2034
EPA CompTox DB:	DTXCID102577
Plant Metabolite Hub(Pmhub):	MS000000483

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