input word = C00009232

Metabolite InformationStructural formula
Name 3-O-Galloylepigallocatechin-(4beta->8)-epicatechin-3-O-gallate
Formula C44H34O21
Mw 898.15925815
CAS RN 126715-83-1
C_ID C00009232 ,
InChIKey AKLZJACFWIKHEV-DUDOAFAGNA-N
InChICode InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(15-4-25(51)36(57)26(52)5-15)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)14-1-2-20(46)22(48)3-14/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)c1cc(c(c(c1)O)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(cc1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis var. viridis Ref.
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