Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78561
Common Name:	Quercetin 3-glucoside
Systematic Name:	Quercetin 3-O-glucopyranoside
RefMet Name:	Quercetin 3-glucoside
Synonyms:	Isoquercetin; Quercetin 3-O-glucoside [PubChem Synonyms]
Exact Mass:	464.0955 (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:	C21H20O12
InChIKey:	OVSQVDMCBVZWGM-QSOFNFLRSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Flavonoids [C0000334]
ClassyFire subclass:	Flavonoid glycosides [C0001111]
ClassyFire direct parent:	Flavonoid O-glycosides [C0001583]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280804
LIPID MAPS ID:	LMPK12112086
CHEBI ID:	68352
HMDB ID:	HMDB0037362
KEGG ID:	C05623
Chemspider ID:	4444361
NP-MRD ID(NMR):	NP0030631
Plant Metabolite Hub(Pmhub):	MS000007565

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