input word = C00056791

Metabolite InformationStructural formula
Name Phytolaccasaponin N1
Formula C48H76O22
Mw 1004.48282411
CAS RN 1002337-03-2
C_ID C00056791
InChIKey QCEJNSUFOBLNLD-MTJZKYCXSA-N
InChICode InChI=1S/C48H76O22/c1-43(41(62)64-6)9-11-48(42(63)70-40-35(61)32(58)29(55)25(17-50)67-40)12-10-46(4)20(21(48)14-43)13-22(52)36-44(2)15-23(53)37(45(3,19-51)27(44)7-8-47(36,46)5)69-38-33(59)30(56)26(18-65-38)68-39-34(60)31(57)28(54)24(16-49)66-39/h13,21-40,49-61H,7-12,14-19H2,1-6H3/t21-,22+,23-,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]3[C@@H](O)C[C@@]4(C)[C@](CC[C@]5(C)[C@]4([H])[C@H](O)C=C6[C@]5(CC[C@]7(C(O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=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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