Metabolomics Structure Database

 
MW REGNO: 52775
Common Name:Atovaquone
Systematic Name:2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone
RefMet Name:Atovaquone
Synonyms:2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone [PubChem Synonyms]
Exact Mass:
366.1023 (neutral)    Calculate m/z:
Formula:C22H19ClO3
InChIKey:KUCQYCKVKVOKAY-CTYIDZIISA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Naphthalenes [C0000023]
ClassyFire subclass:Naphthoquinones [C0000153]
ClassyFire direct parent:Naphthoquinones [C0000153]
MoNA MS spectra:View MS spectra
SMILES:c1ccc2c(c1)C(=O)C(=C(C2=O)O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)Cl
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:74989
CHEBI ID:575568
HMDB ID:HMDB0015249
KEGG ID:C06835
EPA CompTox DB:DTXCID70209189
Plant Metabolite Hub(Pmhub):MS000019381

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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