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 C=C1CCC2[C@@H](C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllalesBeta vulgaris Ref.
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