input word = C00058368

Metabolite InformationStructural formula
Name Araliasaponin XII
Formula C53H86O22
Mw 1074.56107443
CAS RN 132284-03-8
C_ID C00058368
InChIKey DLCLRFFQRYLBCM-NOVAKKSMSA-N
InChICode InChI=1S/C53H86O22/c1-49(2)15-24-23(25(16-49)44(67)75-47-41(66)38(63)35(60)30(19-56)72-47)11-13-52(6)26(24)8-9-31-51(5)12-10-22(14-32(51)50(3,4)21-53(31,52)7)69-48-43(74-46-40(65)37(62)34(59)29(18-55)71-46)42(27(57)20-68-48)73-45-39(64)36(61)33(58)28(17-54)70-45/h8,22-25,27-43,45-48,54-66H,9-21H2,1-7H3/t22?,23?,24-,25?,27+,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43?,45+,46+,47+,48+,51-,52-,53-/m1/s1
SMILES [H][C@]12C3=CC[C@@]4([H])[C@@](C)(CC(C)(C)[C@]5([H])[C@]4(C)CCC(O[C@@]6([H])C(O[C@@]7([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@@H](O[C@@]8([H])[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)[C@@H](O)CO6)C5)[C@]3(C)CCC1C(C(O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)=O)CC(C)(C)C2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeAralia chinensis Ref.
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