input word = C00051053

Metabolite InformationStructural formula
Name Jujuboside B1
Formula C52H84O21
Mw 1044.55050975
CAS RN 68144-21-8
C_ID C00051053
InChIKey OAVAUZCEOWCYCC-OFUIATLZNA-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+/m1/s1
SMILES CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRhamnaceaeZiziphus jujuba Ref.
PlantaeRhamnaceaeZizyphus jujuba Ref.
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