input word = C00054616

Metabolite InformationStructural formula
Name Betavulgaroside II
Formula C41H60O15
Mw 792.39322125
CAS RN 168010-05-7
C_ID C00054616
InChIKey JZICHZJWNUYONS-JQNARZGYSA-N
InChICode InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)/t21-,22-,23+,24-,26+,27+,28-,29-,31+,34-,37-,38+,39+,40-,41-/m0/s1
SMILES [H][C@@]12[C@@](CCC(C)(C)C2)(C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])C(C)(C)[C@@H](O[C@@H]6O[C@H](C(O)=O)[C@](O[C@](C(O)=O)(O)[C@@H](OCC(O)=O)O7)([H])[C@@]7([H])[C@H]6O)CC[C@]5(C)[C@@]4([H])CC=C31
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeChenopodiaceaeBeta vulgaris Ref.
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