input word = C00057791

Metabolite InformationStructural formula
Name Tuberoside A
Formula C45H74O18
Mw 902.48751556
CAS RN 1161939-30-5
C_ID C00057791
InChIKey QPJQWFXMMATADW-VRKPBGSASA-N
InChICode InChI=1S/C45H74O18/c1-17-16-56-45(14-25(17)47)18(2)30-28(63-45)12-24-22-8-7-21-11-27(26(48)13-44(21,6)23(22)9-10-43(24,30)5)59-42-39(62-41-36(54)34(52)32(50)20(4)58-41)37(55)38(29(15-46)60-42)61-40-35(53)33(51)31(49)19(3)57-40/h17-42,46-55H,7-16H2,1-6H3/t17-,18-,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+/m0/s1
SMILES [H][C@@]12[C@@](C[C@H](O)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@H](C)O4)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](CO)O3)C2)(C)[C@@]6([H])CC[C@@]7(C)[C@](C[C@@](O[C@@]8(OC[C@H](C)[C@@H](O)C8)[C@H]9C)([H])[C@@]79[H])([H])[C@]6([H])CC1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium tuberosum Ref.
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