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M  END
> <ID>
CHEBI:4806

> <NAME>
(-)-epigallocatechin 3-gallate

> <DEFINITION>
A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (−)-epigallocatechin.

> <STAR>
3

> <SYNONYM>
NVP-XAA 723; L-epigallocatechin gallate; epigallocatechin gallate; epigallocatechin 3-O-gallate; epigallocatechin 3-gallate; EGCG; [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate; 3-O-galloyl-(-)-epigallocatechin; (-)-epigallocatechol gallate; (-)-epigallocatechin-3-O-gallate; (-)-epigallocatechin gallate; (-)-epigallocatechin 3-O-gallate

> <IUPAC_NAME>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

> <FORMULA>
C22H18O11

> <MASS>
458.375

> <MONOISOTOPIC_MASS>
458.08491

> <CHARGE>
0

> <SMILES>
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

> <INCHIKEY>
WMBWREPUVVBILR-WIYYLYMNSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3658838

> <CAS_REGISTRY_NUMBER>
989-51-5

> <REAXYS_REGISTRY_NUMBER>
67944

> <CHEMIDPLUS>
989-51-5

> <KEGG_COMPOUND_ACCESSION>
C09731

> <KNAPSACK_ACCESSION>
C00000958

> <LINCS_ACCESSION>
LSM-5661

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12030005

> <PDBECHEM_ACCESSION>
KDH

> <WIKIPEDIA_ACCESSION>
Epigallocatechin_gallate

> <PUBMED_CITATION>
12053219; 12918062; 14521154; 14633667; 15024383; 15950188; 17157668; 18665171; 18716169; 19085685; 19113837; 19539611; 19542563; 19784588; 19928918; 20565072; 21080642; 21434603; 21750208; 22300765; 22876177; 23834676; 31503486; 31767902; 32635637; 33268646; 33604623; 34553787

$$$$