input word = C00055781

Metabolite InformationStructural formula
Name cornutaside A
Formula C43H68O14
Mw 808.46090688
CAS RN 102848-65-7
C_ID C00055781
InChIKey JHZOCRWNPMGWET-DPDJNPRISA-N
InChICode InChI=1S/C43H68O14/c1-21-11-16-43(37(51)57-35-32(50)31(49)30(48)25(19-44)55-35)18-17-40(6)23(34(43)42(21,8)52)9-10-27-39(5)14-13-28(38(3,4)26(39)12-15-41(27,40)7)56-36-33(54-22(2)45)29(47)24(46)20-53-36/h9,21,24-36,44,46-50,52H,10-20H2,1-8H3/t21-,24+,25-,26+,27-,28+,29+,30-,31+,32-,33-,34-,35?,36+,39+,40-,41-,42-,43+/m1/s1
SMILES CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6[C@](C(=O)OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)(CC[C@@H](C)[C@@]6(C)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)OC[C@H](O)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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