Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21955
Common Name:	Epigallocatechin 3,5,-di-O-gallate
Systematic Name:	[(2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
RefMet Name:	Epigallocatechin 3,5,-di-O-gallate
Synonyms:	[PubChem Synonyms]
Exact Mass:	610.0959 (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:	C29H22O15
InChIKey:	RKUDRJTZBDEGNP-YIXXDRMTSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavans, Flavanols and Leucoanthocyanidins [PK1202]
SMILES:	c1c(cc(c(c1O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2OC(=O)c2cc(c(c(c2)O)O)O)O)O1)OC(=O)c1cc(c(c(c1)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:	467299
LIPID MAPS ID:	LMPK12020125
CHEBI ID:	136605
HMDB ID:	HMDB0038364
Chemspider ID:	410663
Plant Metabolite Hub(Pmhub):	MS000049418

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