input word = C00053930

Metabolite InformationStructural formula
Name Betavulgaroside X
Formula C46H72O17
Mw 896.47695088
CAS RN 219805-92-2
C_ID C00053930
InChIKey MVYMIZFWKRAWJX-FLFUNVBBSA-N
InChICode InChI=1S/C46H72O17/c1-20-7-8-21-22(15-20)24-9-10-29-44(4)13-12-30(61-42-37(56)38(33(52)27(18-48)60-42)62-40-35(54)31(50)25(49)19-58-40)43(2,3)28(44)11-14-45(29,5)46(24,6)16-23(21)39(57)63-41-36(55)34(53)32(51)26(17-47)59-41/h9,21-23,25-38,40-42,47-56H,1,7-8,10-19H2,2-6H3/t21?,22-,23+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34+,35-,36-,37-,38+,40+,41+,42+,44+,45-,46-/m1/s1
SMILES OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)O[C@H]1OC([C@@H]2C(CCC(C3)=C)[C@]3([H])C4=CC[C@@]([C@](CC[C@H](O[C@H]5[C@H](O)[C@@H](O[C@H](OC[C@@H](O)[C@@H]6O)[C@@H]6O)[C@H](O)[C@@H](CO)O5)C7(C)C)(C)[C@@]7([H])CC8)([H])[C@]8(C)[C@]4(C)C2)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeChenopodiaceaeBeta vulgaris Ref.
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