input word = C00054709

Metabolite InformationStructural formula
Name Acetyljujuboside B
Formula C54H86O22
Mw 1086.56107443
CAS RN 194737-13-8
C_ID C00054709
InChIKey JCNHTOHJIDUGID-MDSFCDLTSA-N
InChICode InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3/t24-,26-,27+,28+,29-,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41-,42+,43+,44-,45-,46-,47-,48-,50-,51+,52-,53-,54-/m0/s1
SMILES O[C@@]1(C)C[C@H](/C=C(C)/C)O[C@]23OC[C@]4(C3)[C@]5(C)CC[C@@]6([H])C(C)(C)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@H]8[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)CO9)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O8)[C@H]7O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)CC[C@]6(C)[C@@]5([H])CC[C@]4([H])[C@]21[H]
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRhamnaceaeZizyphus jujuba var. spinosa Ref.
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