input word = C00042894

Metabolite InformationStructural formula
Name Pursaethoside C
(-)-Pursaethoside C
Formula C59H95NO27
Mw 1249.60914684
CAS RN 865364-25-6
C_ID C00042894 ,
InChIKey AVNPCBIVLQQWTI-STQCNXFDNA-N
InChICode InChI=1S/C59H95NO27/c1-24(63)60-34-42(85-49-41(72)36(67)28(65)20-79-49)38(69)30(21-80-48-40(71)35(66)27(64)19-78-48)83-47(34)84-33-12-13-55(6)31(54(33,4)5)11-14-56(7)32(55)10-9-25-26-17-53(2,3)15-16-59(26,45(74)44(73)57(25,56)8)52(76)87-50-43(39(70)37(68)29(18-61)82-50)86-51-46(75)58(77,22-62)23-81-51/h9,26-51,61-62,64-75,77H,10-23H2,1-8H3,(H,60,63)/t26-,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-,55-,56+,57-,58+,59+/m0/s1
SMILES CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)[C@H](O)[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[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) L-Arg Cholesterol
Organism
Kingdom Family Species Reference
PlantaeFabaceaeEntada pursaetha Ref.
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