Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70447
Common Name:	Futoquinol
Systematic Name:	2-allyl-4-[(E)-2-(1,3-benzodioxol-5-yl)-1-methyl-vinyl]-4,5-dimethoxy-cyclohexa-2,5-dien-1-one
RefMet Name:	Futoquinol
Synonyms:	AC1NQZ5C; C10574; CHEMBL498296 [PubChem Synonyms]
Exact Mass:	354.1467 (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:	C21H22O5
InChIKey:	AOZTYYBGNNXAOI-NTEUORMPSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C=CCC1=CC(/C(=C/c2ccc3c(c2)OCO3)/C)(C(=CC1=O)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281817
KEGG ID:	C10574
Plant Metabolite Hub(Pmhub):	MS000021739

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