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

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ChEBI Name epicatechin 3-O-(3'-O-methylgallate) ChEBI ID CHEBI:136553 ChEBI ASCII Name epicatechin 3-O-(3'-O-methylgallate) Definition A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C23H20O10 Net Charge 0 Average Mass 456.400 Monoisotopic Mass 456.10565 InChI InChI=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 InChIKey XGTBMCGGGJLOPS-IFMALSPDSA-N SMILES O1[C@@H]([C@H](OC(=O)C=2C=C(OC)C(O)=C(O)C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C=C4 Metabolite of Species Details Camellia sinensis (NCBI:txid4442) See: MetaboLights Study Roles Classification Biological Role(s): Camellia sinensis metabolite Any plant metabolite that is produced by Camellia sinensis. Application(s): anti-inflammatory agent Any compound that has anti-inflammatory effects. View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Sources (−)-epicatechin 3-(3'-O-methylgallate) ChEBI (−)-epicatechin 3-O-(3'-O-methylgallate) ChEBI epicatechin 3-(3'-O-methylgallate) ChEBI Epicatechin 3-O-(3-O-methylgallate) KNApSAcK Manual Xrefs Databases 410661 ChemSpider C00008869 KNApSAcK HMDB0037945 HMDB LMPK12020093 LIPID MAPS View more database links Registry Numbers Types Sources 5782330 Reaxys Registry Number Reaxys 83104-86-3 CAS Registry Number KNApSAcK Citation Type Source 19353533 PubMed citation Europe PMC Last Modified 15 February 2018