Metabolomics Structure Database

 
MW REGNO: 43068
Common Name:Etoposide
Systematic Name:(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one
RefMet Name:Etoposide
Synonyms: [PubChem Synonyms]
Exact Mass:
588.1843 (neutral)    Calculate m/z:
Formula:C29H32O13
InChIKey:VJJPUSNTGOMMGY-MRVIYFEKSA-N
ClassyFire superclass:Lignans, neolignans and related compounds [C0001392]
ClassyFire class:Lignan lactones [C0001510]
ClassyFire subclass:Podophyllotoxins [C0000047]
ClassyFire direct parent:Podophyllotoxins [C0000047]
MoNA MS spectra:View MS spectra
SMILES:C[C@@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2c3cc4c(cc3[C@@H](c3cc(c(c(c3)OC)O)OC)[C@@H]3[C@@H]2COC3=O)OCO4)O)O)O1
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:36462
CHEBI ID:4911
HMDB ID:HMDB0014911
KEGG ID:C01576
Chemspider ID:33510
EPA CompTox DB:DTXCID40209252
Plant Metabolite Hub(Pmhub):MS000002323

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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