input word = C00052840

Metabolite InformationStructural formula
Name Asprelloside D
Formula C47H74O17
Mw 910.49260094
CAS RN 2377393-60-5
C_ID C00052840
InChIKey QXZLPHPZSQJOIJ-FBRWVFKJSA-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/h8,21,24-41,48-57H,2,9-20H2,1,3-7H3/t21-,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=C1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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