RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135199
RefMet name	Epigallocatechin 3-gallate
Systematic name	[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Synonyms	PubChem Synonyms
Exact mass	458.084915 (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	C22H18O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	22118 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WMBWREPUVVBILR-WIYYLYMNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c(cc(c(c1O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavanols
Distribution of Epigallocatechin 3-gallate 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 Epigallocatechin 3-gallate
External Links
Pubchem CID	65064
LIPID MAPS	LMPK12030005
ChEBI ID	4806
KEGG ID	C09731
HMDB ID	HMDB0003153
Chemspider ID	58575
EPA CompTox	DTXCID80209478
PhytoHub DB	PHUB000265
Spectral data for Epigallocatechin 3-gallate 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)