input word = C00056793

Metabolite InformationStructural formula
Name Phytolaccasaponin N3
Formula C43H68O17
Mw 856.44565075
CAS RN 1002337-05-4
C_ID C00056793
InChIKey DSIITKWHWXIOEY-JRULUGAOSA-N
InChICode InChI=1S/C43H68O17/c1-38(37(54)56-7)10-12-43(36(52)53)13-11-41(4)20(21(43)15-38)14-23(55-6)32-39(2)16-22(46)33(40(3,19-45)26(39)8-9-42(32,41)5)60-34-30(50)28(48)25(18-57-34)59-35-31(51)29(49)27(47)24(17-44)58-35/h14,21-35,44-51H,8-13,15-19H2,1-7H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-,41+,42+,43-/m0/s1
SMILES COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@@H](OC)[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhytolaccaceaePhytolacca americana Ref.
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