input word = C00058088

Metabolite InformationStructural formula
Name Tuberoside F
Formula C52H86O23
Mw 1078.55598906
CAS RN 332843-47-7
C_ID C00058088
InChIKey WUEKEPWPDVRLTE-JAEHHQGBSA-N
InChICode InChI=1S/C52H86O23/c1-20(19-67-46-39(62)38(61)35(58)30(17-53)72-46)8-11-32-52(6,66-7)45-29(70-32)15-26-24-10-9-23-14-28(27(55)16-51(23,5)25(24)12-13-50(26,45)4)71-49-44(75-48-41(64)37(60)34(57)22(3)69-48)42(65)43(31(18-54)73-49)74-47-40(63)36(59)33(56)21(2)68-47/h11,20-31,33-49,53-65H,8-10,12-19H2,1-7H3/b32-11-/t20-,21-,22-,23-,24+,25-,26-,27+,28+,29-,30+,31+,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44+,45-,46+,47-,48-,49+,50-,51-,52+/m0/s1
SMILES OC[C@@H](O[C@H]1O[C@@H]2C[C@@](CC[C@]3([C@@]([H])([C@@]4(CC[C@]53[H])C)C[C@@]([C@]64[H])(O/C([C@@]6(C)OC)=CC[C@@H](CO[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)C)[H])[H])([H])[C@]5(C)C[C@H]2O)[C@@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@H](O)[C@H]1O[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium tuberosum Ref.
zoom in