RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135167
RefMet name	Quercetin
Systematic name	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Synonyms	PubChem Synonyms
Exact mass	302.042655 (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	C15H10O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	23089 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKey	REFJWTPEDVJJIY-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)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	Flavonols
Distribution of Quercetin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Quercetin
External Links
Pubchem CID	5280343
LIPID MAPS	LMPK12110004
ChEBI ID	16243
KEGG ID	C00389
HMDB ID	HMDB0005794
Chemspider ID	4444051
EPA CompTox	DTXCID001218
PhytoHub DB	PHUB000702
Spectral data for Quercetin 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

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

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2