input word = C00051505

Metabolite InformationStructural formula
Name Araliasaponin X
Matesaponin 3
Formula C53H86O22
Mw 1074.56107443
CAS RN 164178-28-3
C_ID C00051505
InChIKey OOTPRIVIWDPPAS-HMYVFJSJNA-N
InChICode InChI=1S/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)38(62)35(59)28(72-47)21-69-44-39(63)36(60)33(57)26(18-54)70-44)17-16-51(6)24(32(53)23(22)2)8-9-30-50(5)13-12-31(49(3,4)29(50)11-14-52(30,51)7)73-45-42(66)43(25(56)20-68-45)74-46-40(64)37(61)34(58)27(19-55)71-46/h8,22-23,25-47,54-66H,9-21H2,1-7H3/t22-,23+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,50+,51-,52-,53+/m1/s1
SMILES C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex paraguariensis Ref.
PlantaeAraliaceaeAralia decaisneana Ref.
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