Metabolomics Structure Database
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| MW REGNO: | 28279 |
| Common Name: | Vomitoxin |
| Systematic Name: | (1R,2R,3S,7R,9R,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one |
| RefMet Name: | Vomitoxin |
| Synonyms: | [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C15H20O6 |
| InChIKey: | LINOMUASTDIRTM-LZTLOYDTSA-N |
| LIPID MAPS Category: | Prenol Lipids [PR] |
| LIPID MAPS mainclass: | Isoprenoids [PR01] |
| LIPID MAPS subclass: | C15 isoprenoids (sesquiterpenes) [PR0103] |
| LIPID MAPS level4class: | Trichothecane sesquiterpenoids [LMPR010318] |
| MoNA MS spectra: | View MS spectra |
| NP-MRD NMR spectra: | View NMR spectra |
| SMILES: | CC1=C[C@@H]2[C@](CO)([C@@H](C1=O)O)[C@@]1(C)C[C@H]([C@H]([C@@]31CO3)O2)O |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 442408 |
| LIPID MAPS ID: | LMPR0103180002 |
| CHEBI ID: | 10022 |
| HMDB ID: | HMDB0036156 |
| KEGG ID: | C09747 |
| Natural Products Atlas ID: | NP005872 |
| NP-MRD ID(NMR): | NP0021450 |
| EPA CompTox DB: | DTXCID20209038 |
| Plant Metabolite Hub(Pmhub): | MS000004168 |
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
