RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0049632
RefMet name	Isoquercitrin
Systematic name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
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	74627 (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-RTTFMJFMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1C([C@@H]([C@@H](C(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	Flavonols
Distribution of Isoquercitrin 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 Isoquercitrin
External Links
Pubchem CID	45933929
ChEBI ID	28299
KEGG ID	C05623
HMDB ID	HMDB0037362
EPA CompTox	DTXCID70219627
Spectral data for Isoquercitrin standards
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 Isoquercitrin

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 Isoquercitrin

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2