CHEBI:169839 - (-)-Epigallocatechin 3-(3-methyl-gallate)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (-)-Epigallocatechin 3-(3-methyl-gallate)
ChEBI ID CHEBI:169839
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C23H20O11
Net Charge 0
Average Mass 472.402
Monoisotopic Mass 472.10056
InChI InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
InChIKey WVRDOLPMKOCJRJ-DENIHFKCSA-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(O)=C4
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing (-)-Epigallocatechin 3-(3-methyl-gallate) (CHEBI:169839) is a catechin (CHEBI:23053)
IUPAC Name
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
Manual Xrefs Databases
7980602 ChemSpider
HMDB0038363 HMDB
LMPK12020121 LIPID MAPS
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Registry Number Type Source
83104-87-4 CAS Registry Number ChemIDplus