input word = C00052845

Metabolite InformationStructural formula
Name Asprelloside I
Formula C47H76O17
Mw 912.508251
CAS RN 2377393-68-3
C_ID C00052845
InChIKey JJCKSKWMDLKVCS-UMGCOJPGSA-N
InChICode InChI=1S/C47H76O17/c1-21-10-15-47(42(58)64-41-38(57)35(54)33(52)26(62-41)20-60-39-37(56)34(53)32(51)25(18-48)61-39)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)63-40-36(55)31(50)24(49)19-59-40/h10,22-41,48-57H,8-9,11-20H2,1-7H3/t22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,44+,45-,46-,47+/m1/s1
SMILES C[C@]12[C@]3(C)CC[C@@]4(C(O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)O5)=O)CC=C(C)[C@@H](C)[C@@]4([H])[C@@]3([H])CC[C@]1([H])[C@]7(C)[C@@](C(C)(C)[C@@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)CC7)([H])CC2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
zoom in