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CHEBI:136553 - epicatechin 3-O-(3'-O-methylgallate)

ChEBI IDCHEBI:136553
ChEBI Nameepicatechin 3-O-(3'-O-methylgallate)
Stars
ASCII Nameepicatechin 3-O-(3'-O-methylgallate)
DefinitionA gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin.
Last Modified15 February 2018
SubmitterKeeva
DownloadsMolfile
FormulaC23H20O10
Net Charge0
Average Mass456.403
Monoisotopic Mass456.10565
SMILESCOc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1
InChIKeyXGTBMCGGGJLOPS-IFMALSPDSA-N
Species of MetaboliteComponentSourceComments
Camellia sinensis (ncbitaxon:4442) - MetaboLights (MTBLS403)
Roles Classification
Biological Role:
Camellia sinensis metabolite  Any plant metabolite that is produced by Camellia sinensis.
Application:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
epicatechin 3-O-(3'-O-methylgallate) (CHEBI:136553) has functional parent (−)-epicatechin (CHEBI:90)
epicatechin 3-O-(3'-O-methylgallate) (CHEBI:136553) has role Camellia sinensis metabolite (CHEBI:140160)
epicatechin 3-O-(3'-O-methylgallate) (CHEBI:136553) has role anti-inflammatory agent (CHEBI:67079)
epicatechin 3-O-(3'-O-methylgallate) (CHEBI:136553) is a flavans (CHEBI:38672)
epicatechin 3-O-(3'-O-methylgallate) (CHEBI:136553) is a gallate ester (CHEBI:37576)
epicatechin 3-O-(3'-O-methylgallate) (CHEBI:136553) is a monomethoxybenzene (CHEBI:25235)
epicatechin 3-O-(3'-O-methylgallate) (CHEBI:136553) is a polyphenol (CHEBI:26195)
IUPAC Name 
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate
Synonyms  Source
epicatechin 3-(3'-O-methylgallate)ChEBI
Epicatechin 3-O-(3-O-methylgallate)KNApSAcK
(−)-epicatechin 3-(3'-O-methylgallate)ChEBI
(−)-epicatechin 3-O-(3'-O-methylgallate)ChEBI
Manual XrefsDatabases
410661ChemSpider
C00008869KNApSAcK
LMPK12020093LIPID MAPS
HMDB0037945HMDB
Registry NumbersSources
Reaxys:5782330Reaxys
CAS:83104-86-3KNApSAcK
Citations