input word = C00058279

Metabolite InformationStructural formula
Name Theaflavanoside IV
Formula C38H50O23
Mw 874.27428791
CAS RN 943785-11-3
C_ID C00058279
InChIKey ACOHLNQHKFHTDV-RLVVTOTISA-N
InChICode InChI=1S/C38H50O23/c1-12-24(44)29(49)33(60-36-32(52)28(48)26(46)21(9-39)58-36)37(55-12)61-34-30(50)27(47)22(11-54-35-31(51)25(45)18(43)10-53-35)59-38(34)56-15-6-16(41)23-17(42)8-19(57-20(23)7-15)13-2-4-14(40)5-3-13/h2-7,12,18-19,21-22,24-41,43-52H,8-11H2,1H3/t12-,18+,19-,21+,22+,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+/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[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)O3)C=C2O)O[C@@](C7=CC=C(O)C=C7)([H])C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeTheaceaeCamellia sinensis Ref.
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