Metabolomics Structure Database

 
MW REGNO: 70826
Common Name:Flavonol 3-O-D-xylosylglucoside
Systematic Name:2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
RefMet Name:Flavonol 3-O-D-xylosylglucoside
Synonyms:C04068 [PubChem Synonyms]
Exact Mass:
532.1581 (neutral)    Calculate m/z:
Formula:C26H28O12
InChIKey:QBUWNMMELNULIT-UBXNXWJWSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Flavonoids [C0000334]
ClassyFire subclass:Flavonoid glycosides [C0001111]
ClassyFire direct parent:Flavonoid-3-O-glycosides [C0003531]
SMILES:c1ccc(cc1)c1c(c(=O)c2ccccc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:11953829
KEGG ID:C04068
Plant Metabolite Hub(Pmhub):MS000018189

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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