input word = C00009219

Metabolite InformationStructural formula
Name 3-O-Galloylepicatechin-(4beta->8)-epigallocatechin-3-O-gallate
Formula C44H34O21
Mw 898.15925815
CAS RN 126715-90-0
C_ID C00009219 ,
InChIKey FUNWNVWJOMCWIL-DUDOAFAGNA-N
InChICode InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(14-1-2-20(46)22(48)3-14)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)15-4-25(51)36(57)26(52)5-15/h1-11,13,32,35,39-40,42,45-59H,12H2/t32-,35+,39+,40+,42+/m0/s1
SMILES [C@H]1([C@H]([C@H](Oc2c1c(cc(c2)O)O)c1ccc(c(c1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)c1c(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
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeEricaceaeRhododendron brachycarpum ssp.brachycarpum Ref.
PlantaeEricaceaeRhododendron catawbiense Ref.
PlantaeEricaceaeRhododendron Cunningham's white Ref.
PlantaeEricaceaeRhododendron degronianum ssp. heptamerum var. hondoense Ref.
PlantaeEricaceaeRhododendron dichroanthum ssp.scyphocalyx Ref.
PlantaeEricaceaeRhododendron fortunei Ref.
PlantaeEricaceaeRhododendron ponticum Ref.
PlantaeEricaceaeRhododendron smirnowii Ref.
PlantaeEricaceaeRhododendron ungernii Ref.
PlantaeTheaceaeCamellia sinensis var. viridis Ref.
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