input word = C00009235

Metabolite InformationStructural formula
Name 3-O-Galloylepigallocatechin-(4beta->6)-epigallocatechin-3-O-gallate
Formula C44H34O22
Mw 914.15417278
CAS RN 86588-87-6
C_ID C00009235
InChIKey LXQFRGHXODSYNA-AEFLMXPHSA-N
InChICode InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2/t31-,34-,40-,41-,42-/m1/s1
SMILES OC1=C(O)C=C(C(O[C@H]2[C@@H](C3=CC(O)=C(O)C(O)=C3)OC(C=C(O)C=C4O)=C4[C@@H]2C5=C(O)C(C[C@@H](OC(C6=CC(O)=C(O)C(O)=C6)=O)[C@@H](C7=CC(O)=C(O)C(O)=C7)O8)=C8C=C5O)=O)C=C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMyricaceaeMyrica rubra Ref.
PlantaeTheaceaeCamellia sinensis Ref.
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