input word = C00058753

Metabolite InformationStructural formula
Name Thalictoside XIII
Formula C49H80O19
Mw 972.52938038
CAS RN 193203-11-1
C_ID C00058753
InChIKey ZDGCCLKBSQAQRW-JYNASVHMSA-N
InChICode InChI=1S/C49H80O19/c1-20(2)29(51)39-33(55)28(41(61-8)67-39)23-11-13-47(7)26-10-9-25-45(5,19-50)27(12-14-48(25)18-49(26,48)16-15-46(23,47)6)66-44-40(68-43-38(60)35(57)31(53)22(4)64-43)36(58)32(54)24(65-44)17-62-42-37(59)34(56)30(52)21(3)63-42/h21-44,50-60H,1,9-19H2,2-8H3/t21-,22-,23+,24+,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-/m0/s1
SMILES C=C(C)[C@@H](O)[C@H]1O[C@H](OC)[C@@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@](C)(CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeThalictrum minus Ref.
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