RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137487
RefMet name	Quercetin 3-glucoside
Systematic name	Quercetin 3-O-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	464.095480 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H20O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78561 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,1 5,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
InChIKey	OVSQVDMCBVZWGM-QSOFNFLRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavones and Flavonols
Distribution of Quercetin 3-glucoside in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Quercetin 3-glucoside
External Links
Pubchem CID	5280804
LIPID MAPS	LMPK12112086
ChEBI ID	68352
KEGG ID	C05623
HMDB ID	HMDB0037362
Chemspider ID	4444361
PhytoHub DB	PHUB000661
Spectral data for Quercetin 3-glucoside standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Quercetin 3-glucoside

Rxn ID	KEGG Reaction	Enzyme
R02158	UDP-glucose + Quercetin <=> UDP + Isoquercitrin	UDPglucose:flavonol 3-O-D-glucosyltransferase
R13065	Isoquercitrin + H2O <=> Quercetin + beta-D-Glucose	quercetin 3-O-glucoside glucohydrolase

Table of KEGG human pathways containing Quercetin 3-glucoside

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2