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CHEBI:187544 - Epicatechin 3,5-di-O-gallate

ChEBI IDCHEBI:187544
ChEBI NameEpicatechin 3,5-di-O-gallate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H22O14
Net Charge0
Average Mass594.481
Monoisotopic Mass594.10096
SMILESO=C(Oc1cc(O)cc2c1C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O2)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C29H22O14/c30-14-8-22-15(23(9-14)42-28(39)12-4-18(33)25(37)19(34)5-12)10-24(27(41-22)11-1-2-16(31)17(32)3-11)43-29(40)13-6-20(35)26(38)21(36)7-13/h1-9,24,27,30-38H,10H2/t24-,27-/m1/s1
InChIKeyRHDJFGKNTUPFEZ-SHQCIBLASA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Epicatechin 3,5-di-O-gallate (CHEBI:187544) is a catechin (CHEBI:23053)
IUPAC Name 
[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
24959846ChemSpider
LMPK12020099LIPID MAPS