input word = C00058168

Metabolite InformationStructural formula
Name Tuberoside U
Formula C51H86O22
Mw 1050.56107443
CAS RN 651306-86-4
C_ID C00058168
InChIKey GRNRAWIEMQDKKN-DNRPSOASSA-N
InChICode InChI=1S/C51H86O22/c1-20(17-52)7-10-29(55)21(2)33-30(69-48-42(64)39(61)36(58)31(18-53)70-48)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)68-49-45(73-47-41(63)38(60)35(57)23(4)67-47)43(65)44(32(19-54)71-49)72-46-40(62)37(59)34(56)22(3)66-46/h8,20-23,25-49,52-65H,7,9-19H2,1-6H3/t20-,21-,22+,23-,25+,26-,27+,28+,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 C[C@@H](CO)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium tuberosum Ref.
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