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 O[C@@H]([C@@H](CO1)O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]2CO)[C@@H](O)[C@@H]1O[C@H]3[C@@H](O)C[C@@]4(C)[C@](CC[C@]5(C)[C@]4([H])[C@H](OC)C=C6[C@]5(CC[C@]7(C(O)=O)[C@@]6([H])C[C@](C(OC)=O)(C)CC7)C)([H])[C@]3(C)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhytolaccaceaePhytolacca americana Ref.
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