input word = C00057668

Metabolite InformationStructural formula
Name Saussureanoid
Formula C45H56O23
Mw 964.3212381
CAS RN 942039-77-2
C_ID C00057668
InChIKey PBHBQGSNOJXIOU-KKGLGEFHSA-N
InChICode InChI=1S/C45H56O23/c1-16-31(50)36(55)38(57)42(61-16)68-41-40(67-43-39(58)37(56)33(52)29(66-43)15-60-17(2)47)34(53)28(14-46)65-44(41)64-27-12-26-30(35(54)32(27)51)23(49)11-25(63-26)19-7-8-24(59-6)21(9-19)22-10-20(62-18(3)48)13-45(22,4)5/h7-12,16,20,28-29,31,33-34,36-44,46,50-58H,13-15H2,1-6H3/t16-,20-,28+,29+,31-,33+,34+,36+,37-,38+,39+,40-,41+,42-,43-,44+/m0/s1
SMILES COc1ccc(-c2cc(=O)c3c(O)c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1C1=C[C@H](OC(C)=O)CC1(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeSaussurea lappa Ref.
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