input word = C00009350

Metabolite InformationStructural formula
Name Theaflavin 3'-O-gallate
Formula C36H28O16
Mw 716.13773485
CAS RN 28543-07-9
C_ID C00009350 ,
InChIKey GPLOTACQBREROW-GQKDODOSNA-N
InChICode InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34-,35-/m1/s1
SMILES c1(cc(c2c(c1)O[C@@H]([C@@H](C2)O)c1cc(c(=O)c2c(c1)c(cc(c2O)O)[C@@H]1[C@H](Cc2c(O1)cc(cc2O)O)OC(=O)c1cc(c(c(c1)O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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