input word = C00009239

Metabolite InformationStructural formula
Name 3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate
Formula C44H34O22
Mw 914.15417278
CAS RN 86588-89-8
C_ID C00009239 ,
InChIKey OBAZBWUNTJYECH-YNXVHFNNNA-N
InChICode InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2/t31-,34+,39-,40+,42+/m0/s1
SMILES c1(c(cc(c2c1O[C@H]([C@H](C2)OC(=O)c1cc(c(c(c1)O)O)O)c1cc(c(c(c1)O)O)O)O)O)[C@H]1c2c(cc(cc2O[C@@H]([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)c1cc(c(c(c1)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeStryphnodendron adstringens Ref.
PlantaeMyricaceaeMyrica esculenta Ref.
PlantaeMyricaceaeMyrica rubra Ref.
PlantaeMyrtaceaeSyzygium aqueum Ref.
PlantaeMyrtaceaeSyzygium samarangense Ref.
PlantaeTheaceaeCamellia sinensis Ref.
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