input word = C00052847

Metabolite InformationStructural formula
Name Asprelloside K
Formula C47H76O17
Mw 912.508251
CAS RN 2377393-71-8
C_ID C00052847
InChIKey ADCVXGVWDOYYSJ-SRVQMYOVSA-N
InChICode InChI=1S/C47H76O17/c1-21-29(50)32(53)34(55)38(60-21)63-36-33(54)31(52)24(19-48)61-40(36)64-35-30(51)23(49)20-59-39(35)62-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-28-37(56)42(2,3)15-17-47(28,41(57)58)18-16-45(22,46)7/h9,21,23-40,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38-,39-,40-,44-,45+,46+,47-/m0/s1
SMILES [H][C@]12C(C)(C)[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)CO3)CC[C@]1(C)[C@]6([H])[C@@]([C@@](CC[C@]7(C(O)=O)[C@@]8([H])[C@H](O)C(C)(C)CC7)(C)C8=CC6)(C)CC2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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