input word = C00056348

Metabolite InformationStructural formula
Name Jujuboside G
Formula C52H86O22
Mw 1062.56107443
CAS RN 1019850-07-7
C_ID C00056348
InChIKey CPXFTRDENATRQU-OXYFDGKLSA-N
InChICode InChI=1S/C52H86O22/c1-23-33(58)36(61)39(64)44(69-23)74-42-40(72-46-41(37(62)35(60)28(19-53)70-46)73-43-38(63)34(59)26(56)20-67-43)27(57)21-68-45(42)71-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(25(55)18-52(24,50)22-54)51(8,66)15-9-14-47(2,3)65/h9,14,23-24,26-46,53-54,56-66H,10-13,15-22H2,1-8H3/b14-9+/t23-,24+,26+,27-,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42+,43-,44-,45-,46-,49-,50+,51-,52-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@@H]6[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)C(=O)C[C@@]6(CO)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRhamnaceaeZizyphus jujuba Ref.
zoom in