Metabolomics Structure Database

 
MW REGNO: 42847
Common Name:Ritonavir
Systematic Name:1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate
RefMet Name:Ritonavir
Synonyms: [PubChem Synonyms]
Exact Mass:
720.3128 (neutral)    Calculate m/z:
Formula:C37H48N6O5S2
InChIKey:NCDNCNXCDXHOMX-XGKFQTDJSA-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:N-carbamoyl-alpha amino acids and derivatives [C0001224]
MoNA MS spectra:View MS spectra
SMILES:CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OCc1cncs1)O)NC(=O)N(C)Cc1csc(C(C)C)n1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:392622
HMDB ID:HMDB0014646
KEGG ID:C07240
Chemspider ID:347980
EPA CompTox DB:DTXCID80208764
Plant Metabolite Hub(Pmhub):MS000000682

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

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