input word = C00056794

Metabolite InformationStructural formula
Name Phytolaccasaponin N4
Formula C48H74O21
Mw 986.47225943
CAS RN 1002337-06-5
C_ID C00056794
InChIKey ODARBAYTGJLCBX-WOSKTBFYSA-N
InChICode InChI=1S/C48H74O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22,24-40,49-51,53-60H,8-20H2,1-6H3/t22-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/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]([C@@]([C@]3([H])CC[C@]4(C)[C@@](CC=C5[C@]4(CC[C@]6(C(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)=O)[C@@]5([H])C[C@](C(OC)=O)(C)CC6)C)([H])[C@@]3(C)C8)(C)CO)C8=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePhytolaccaceaePhytolacca americana Ref.
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