input word = C00058166

Metabolite InformationStructural formula
Name Tuberoside S
Formula C51H84O22
Mw 1048.54542437
CAS RN 651306-84-2
C_ID C00058166
InChIKey KXDQXUMEIGRRKY-SEDZPAPDSA-N
InChICode InChI=1S/C51H84O22/c1-20(19-65-46-40(61)38(59)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-48-42(63)39(60)36(57)31(17-53)70-48)43(64)44(32(18-54)71-49)72-47-41(62)37(58)34(55)22(3)66-47/h20,22-27,29-49,52-64H,6-19H2,1-5H3/t20-,22+,23-,24+,25-,26+,27+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48-,49-,50+,51+/m1/s1
SMILES OC[C@@H](O[C@H]1O[C@H]2CC[C@@]3([C@]4(CC[C@]5([C@](C[C@]6([C@@]5(C(C)=C(CC[C@@H](C)CO[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)O6)[H])[H])([H])[C@@]4(CC[C@@]3(C2)[H])[H])C)[H])C)[C@H]([C@@H]([C@H]1O[C@@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)O)O[C@H]9[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O9
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium tuberosum Ref.
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