input word = C00058040

Metabolite InformationStructural formula
Name Tuberoside D
Formula C45H74O17
Mw 886.49260094
CAS RN 234771-06-3
C_ID C00058040
InChIKey PTMUTMGEBGQTEJ-IZWCFNPMSA-N
InChICode InChI=1S/C45H74O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3/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+/m0/s1
SMILES [H][C@]1(C[C@@](O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)([H])[C@@]43[H])[C@]5([H])CC[C@]6(C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@H](O)[C@H]7O[C@H]9[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O9)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@@]14C)[H]
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium tuberosum Ref.
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