input word = C00058034

Metabolite InformationStructural formula
Name Silenoside B
Formula C65H102O33
Mw 1410.63033579
CAS RN 229484-36-0
C_ID C00058034
InChIKey NJIPVRTTZILMPP-QBBRRWJISA-N
InChICode InChI=1S/C65H102O33/c1-23-34(71)40(77)49(97-56-51(96-55-45(82)39(76)37(74)29(20-67)91-55)46(83)47(24(2)89-56)93-53-43(80)35(72)27(69)21-87-53)57(88-23)98-59(86)65-16-15-60(3,4)17-26(65)25-9-10-31-61(5)13-12-33(62(6,22-68)30(61)11-14-63(31,7)64(25,8)18-32(65)70)92-58-50(42(79)41(78)48(94-58)52(84)85)95-54-44(81)38(75)36(73)28(19-66)90-54/h9,22-24,26-51,53-58,66-67,69-83H,10-21H2,1-8H3,(H,84,85)/t23-,24+,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-,53+,54+,55+,56+,57+,58-,61+,62+,63-,64-,65-/m1/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCaryophyllaceaeSilene vulgaris Ref.
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