input word = C00041209

Metabolite InformationStructural formula
Name Theaflavate B
Formula C36H28O15
Mw 700.14282023
CAS RN 220473-65-4
C_ID C00041209 ,
InChIKey BPJXCOMQKJXVTC-JEYODQPZNA-N
InChICode InChI=1S/C36H28O15/c37-15-6-22(40)19-11-27(45)35(50-28(19)8-15)18-10-26(44)33(47)31-17(18)3-14(5-25(43)32(31)46)36(48)51-30-12-20-23(41)7-16(38)9-29(20)49-34(30)13-1-2-21(39)24(42)4-13/h1-10,27,30,34-35,37-42,44-45,47H,11-12H2,(H,43,46)/t27-,30+,34+,35-/m1/s1
SMILES c12c(cc(cc(c1=O)O)C(=O)O[C@@H]1[C@@H](Oc3c(C1)c(cc(c3)O)O)c1ccc(c(c1)O)O)c(cc(c2O)O)[C@H]1Oc2c(C[C@H]1O)c(cc(c2)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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OrganismCamellia sinensis
ReferenceLewis,Phytochem.,49,(1998),2511