input word = C00052843

Metabolite InformationStructural formula
Name Asprelloside G
Formula C47H74O17
Mw 910.49260094
CAS RN 2377393-65-0
C_ID C00052843
InChIKey IERHNYIXLKKKFX-XOBYPSFYSA-N
InChICode InChI=1S/C47H74O17/c1-21-10-15-47(42(58)64-40-37(57)35(55)33(53)26(19-49)61-40)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)62-41-38(31(51)24(50)20-59-41)63-39-36(56)34(54)32(52)25(18-48)60-39/h8,24-41,48-57H,9-20H2,1-7H3/t24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47-/m0/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)O5)=O)CCC(C)=C(C)[C@@]4([H])C3=CC[C@]1([H])[C@]6(C)[C@@](C(C)(C)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)CC6)([H])CC2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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