input word = C00058278

Metabolite InformationStructural formula
Name Theaflavanoside III
Formula C33H42O19
Mw 742.23202916
CAS RN 943785-10-2
C_ID C00058278
InChIKey KJMFZMDPEMIHSZ-UECPNPLLSA-N
InChICode InChI=1S/C33H42O19/c1-11-22(39)26(43)29(51-31-28(45)25(42)23(40)19(9-34)49-31)32(46-11)52-30-27(44)24(41)20(10-35)50-33(30)47-14-6-15(37)21-16(38)8-17(48-18(21)7-14)12-2-4-13(36)5-3-12/h2-7,11,17,19-20,22-37,39-45H,8-10H2,1H3/t11-,17-,19+,20+,22-,23+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33+/m0/s1
SMILES O=C1C2=C(C=C(O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C2O)O[C@@](C6=CC=C(O)C=C6)([H])C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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