input word = C00044025

Metabolite InformationStructural formula
Name Jujuboside B
Formula C52H84O21
Mw 1044.55050975
CAS RN 55466-05-2
C_ID C00044025 ,
InChIKey OAVAUZCEOWCYCC-NJLOMRTQNA-N
InChICode InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1
SMILES [C@H]1([C@H]([C@@H](O[C@H]([C@@H]1O)O[C@@H]1[C@@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)CO[C@H]1O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]31C[C@]1([C@@H]2[C@@](C[C@@H](O1)C=C(C)C)(C)O)OC3)C)C)C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRhamnaceaeZiziphus jujuba Ref.
PlantaeRhamnaceaeZiziphus jujuba var.spinosa Ref.
PlantaeRhamnaceaeZizyphus jujuba Ref.
PlantaeRhamnaceaeZizyphus lotus Ref.
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