input word = C00058369

Metabolite InformationStructural formula
Name Araliasaponin XIII
Formula C64H104O30
Mw 1352.66124199
CAS RN 178460-21-4
C_ID C00058369
InChIKey IKWGGLPSVCWWNX-DWQROBQXSA-N
InChICode InChI=1S/C64H104O30/c1-24-37(69)41(73)46(78)56(86-24)92-51-33(19-66)89-54(49(81)44(51)76)85-22-34-40(72)43(75)48(80)58(90-34)94-53(82)28-17-60(2,3)16-27-26(28)12-14-63(7)29(27)9-10-35-62(6)13-11-25(15-36(62)61(4,5)23-64(35,63)8)87-59-52(93-55-45(77)38(70)30(67)20-83-55)50(31(68)21-84-59)91-57-47(79)42(74)39(71)32(18-65)88-57/h9,24-28,30-52,54-59,65-81H,10-23H2,1-8H3/t24-,25?,26?,27+,28?,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52?,54+,55-,56-,57-,58-,59-,62+,63+,64+/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C4CC(C)(C)C[C@H]5C6=CC[C@@H]7[C@@]8(C)CCC(O[C@@H]9OC[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C9O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C[C@@H]8C(C)(C)C[C@@]7(C)[C@]6(C)CCC45)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeAralia chinensis Ref.
zoom in