Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67862
Common Name:	Avizafone
Systematic Name:	(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methyl-anilino)-2-oxo-ethyl]hexanamide
RefMet Name:	Avizafone
Synonyms:	Pro-diazepam; Avizafonum [INN-Latin]; Avizafona [INN-Spanish] [PubChem Synonyms]
Exact Mass:	430.1772 (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:	C22H27ClN4O3
InChIKey:	LTKOVYBBGBGKTA-SFHVURJKSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Dipeptides [C0004830]
SMILES:	CN(c1ccc(cc1C(=O)c1ccccc1)Cl)C(=O)CNC(=O)[C@H](CCCCN)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71968
CHEBI ID:	2940
HMDB ID:	HMDB0248745
KEGG ID:	C11725
EPA CompTox DB:	DTXCID80222182
Plant Metabolite Hub(Pmhub):	MS000022531

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