Metabolomics Structure Database

 
MW REGNO: 68144
Common Name:Aspidinol
Systematic Name:1-(2,6-dihydroxy-4-methoxy-3-methyl-phenyl)butan-1-one
RefMet Name:Aspidinol
Synonyms:4-butyryl-2-methylphloroglucinol 1-methyl ether; aspidinol-B; Aspidinol B; AC1L3VD6; AC1Q5D4W [PubChem Synonyms]
Exact Mass:
224.1049 (neutral)    Calculate m/z:
Formula:C12H16O4
InChIKey:GJRJTYFSORWKBE-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Alkyl-phenylketones [C0004298]
SMILES:CCCC(=O)c1c(cc(c(C)c1O)OC)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:122841
KEGG ID:C10673
Plant Metabolite Hub(Pmhub):MS000021826

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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