input word = C00051054

Metabolite InformationStructural formula
Name Jujuboside E
Formula C64H106O31
Mw 1370.67180667
CAS RN 855184-67-7
C_ID C00051054
InChIKey BQSVADXFOOANST-VQTKKSOFNA-N
InChICode InChI=1S/C64H106O31/c1-24(2)15-26(88-57-50(81)45(76)41(72)32(19-66)90-57)16-63(8,82)37-27-9-10-35-61(6)13-12-36(60(4,5)34(61)11-14-62(35,7)64(27)17-30(37)86-23-64)92-58-53(95-56-49(80)43(74)38(69)25(3)87-56)51(29(68)21-84-58)93-59-52(94-55-47(78)39(70)28(67)20-83-55)46(77)42(73)33(91-59)22-85-54-48(79)44(75)40(71)31(18-65)89-54/h15,25-59,65-82H,9-14,16-23H2,1-8H3/t25-,26-,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-,61-,62+,63-,64-/m0/s1
SMILES CC(C)=C[C@@H](C[C@](C)(O)[C@@H]1[C@H]2CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]23CO[C@@H]1C3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRhamnaceaeZiziphus jujuba var.spinosa Ref.
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