Metabolomics Structure Database

 
MW REGNO: 42988
Common Name:Aprepitant
Systematic Name:3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
Synonyms: [PubChem Synonyms]
Exact Mass:
534.1502 (neutral)    Calculate m/z:
Formula:C23H21F7N4O3
InChIKey:ATALOFNDEOCMKK-OITMNORJSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Oxazinanes [C0000107]
ClassyFire subclass:Morpholines [C0000392]
ClassyFire direct parent:Phenylmorpholines [C0000370]
MoNA MS spectra:View MS spectra
SMILES:C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]1[C@H](c2ccc(cc2)F)N(CCO1)Cc1[nH]c(=O)[nH]n1
Studies:-

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External database links:

PubChem CID:135413536
CHEBI ID:499361
HMDB ID:HMDB0014811
Chemspider ID:5293568
EPA CompTox DB:DTXCID90889280
Plant Metabolite Hub(Pmhub):MS000028725

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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