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 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H]7O[C@@](O)(C(=O)O)[C@@H](OCC(=O)O)O[C@@H]7[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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