input word = C00042616

Metabolite InformationStructural formula
Name Intercedenside E
(-)-Intercedenside E
Formula C54H82O26S
Mw 1178.48150353
CAS RN 852636-82-9
C_ID C00042616 ,
InChIKey FRMNZOBSFJILIV-GTRDTUFZNA-N
InChICode InChI=1S/C54H82O26S/c1-24(2)11-10-16-52(8)54(65)34(73-25(3)56)19-51(7)27-12-13-32-49(4,5)33(15-17-50(32,6)26(27)14-18-53(51,54)48(64)79-52)76-47-43(37(60)31(23-72-47)80-81(66,67)68)78-44-38(61)35(58)30(22-71-44)75-45-39(62)41(28(57)21-70-45)77-46-40(63)42(69-9)36(59)29(20-55)74-46/h10-12,16,26,28-47,55,57-63,65H,13-15,17-23H2,1-9H3,(H,66,67,68)/b16-10-/t26-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45-,46-,47-,50+,51-,52-,53+,54-/m0/s1
SMILES CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(/C=CC=C(C)C)[C@@]8(O)[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)O)[C@@H]4O)[C@H](O)[C@H]3O)OC[C@H]2O)O[C@H](CO)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Mensamria intercedens Ref.
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