input word = C00056792

Metabolite InformationStructural formula
Name Phytolaccasaponin N2
Formula C49H78O22
Mw 1018.49847418
CAS RN 1002337-04-3
C_ID C00056792
InChIKey IKEWLGVYXICOOS-CZPXETBFSA-N
InChICode InChI=1S/C49H78O22/c1-44(42(62)65-7)10-12-49(43(63)71-41-36(61)33(58)30(55)26(18-51)68-41)13-11-47(4)21(22(49)15-44)14-24(64-6)37-45(2)16-23(53)38(46(3,20-52)28(45)8-9-48(37,47)5)70-39-34(59)31(56)27(19-66-39)69-40-35(60)32(57)29(54)25(17-50)67-40/h14,22-41,50-61H,8-13,15-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,44-,45-,46-,47+,48+,49-/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[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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