Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204397
Common Name:	Quercetin 3-xylosyl-glucuronide
Systematic Name:	[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
RefMet Name:	Quercetin 3-(xylosyl-glucuronide)
Synonyms:	Quercetin 3-O-xylosyl-glucuronide [PubChem Synonyms]
Exact Mass:	610.1170 (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:	C26H26O17
InChIKey:	DKHSNOLJPXJJMD-GQDNDFQBSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Flavonoids
ClassyFire subclass:	Flavonoid glycosides
ClassyFire direct parent:	Flavonoid-3-O-glucuronides
SMILES:	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O[C@H]2[C@@H]([C@H]([C@@H](CO)O2)O)O)O1)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	157009733
HMDB ID:	HMDB0301686
PhytoHub ID:	PHUB000717

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