input word = C00057917

Metabolite InformationStructural formula
Name Theaflavate A
Formula C43H32O19
Mw 852.15377884
CAS RN 152542-70-6
C_ID C00057917
InChIKey CTVQUVJPFDHBIP-NBNGAXDASA-N
InChICode InChI=1S/C43H32O19/c44-18-8-25(47)22-13-34(40(59-32(22)10-18)15-1-2-24(46)27(49)4-15)61-42(57)16-3-20-21(12-31(53)39(56)36(20)38(55)30(52)5-16)41-35(14-23-26(48)9-19(45)11-33(23)60-41)62-43(58)17-6-28(50)37(54)29(51)7-17/h1-12,34-35,40-41,44-51,53-54,56H,13-14H2,(H,52,55)/t34-,35-,40-,41-/m1/s1
SMILES O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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