input word = C00058161

Metabolite InformationStructural formula
Name Tuberoside N
Formula C45H74O18
Mw 902.48751556
CAS RN 651306-79-5
C_ID C00058161
InChIKey ZRLYJZWJVVMIHO-PZZAEEJLSA-N
InChICode InChI=1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-41-36(54)34(52)32(50)28(15-46)59-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)20(3)57-40/h18-42,46-55H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
SMILES OC[C@@H](O[C@H]1O[C@H]2[C@H](C[C@@]3([C@]4(CC[C@]5([C@](C[C@]6([C@@]5([C@@H]([C@@]7(O6)OC[C@@H](CC7)C)C)[H])[H])([H])[C@@]4(CC[C@@]3(C2)[H])[H])C)[H])C)O)[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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