Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69517
Common Name:	Multifidol
Systematic Name:	2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
RefMet Name:	Multifidol
Synonyms:	2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one; 1-Butanone,2-methyl-1-(2,4,6-trihydroxyphenyl)-; ACMC-1BWCC; AC1L9DNB [PubChem Synonyms]
Exact Mass:	210.0892 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H14O4
InChIKey:	ASABIRFQGVWRDC-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:	CCC(C)C(=O)c1c(cc(cc1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442919
KEGG ID:	C10709
EPA CompTox DB:	DTXCID60964437
Plant Metabolite Hub(Pmhub):	MS000021856

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