input word = C00058283

Metabolite InformationStructural formula
Name Theaflavin 3'-gallate 3-(3-O-methylgallate)
Formula C44H34O20
Mw 882.16434353
CAS RN 951775-29-4
C_ID C00058283
InChIKey FQXKSGFYFITSPQ-WLDZFSAMSA-N
InChICode InChI=1S/C44H34O20/c1-60-33-7-17(6-28(51)38(33)55)44(59)63-34-13-22-24(47)8-18(45)10-31(22)61-41(34)15-2-20-21(12-30(53)40(57)36(20)39(56)29(52)3-15)42-35(14-23-25(48)9-19(46)11-32(23)62-42)64-43(58)16-4-26(49)37(54)27(50)5-16/h2-12,34-35,41-42,45-51,53-55,57H,13-14H2,1H3,(H,52,56)/t34-,35-,41-,42-/m1/s1
SMILES O=C1C(O)=CC([C@@]2([H])OC(C=C(O)C=C3O)=C3C[C@H]2OC(C4=CC(OC)=C(O)C(O)=C4)=O)=CC5=C([C@@]6([H])OC(C=C(O)C=C7O)=C7C[C@H]6OC(C8=CC(O)=C(O)C(O)=C8)=O)C=C(O)C(O)=C51
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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