input word = C00055746

Metabolite InformationStructural formula
Name Brevicuspisaponin 3
Formula C41H66O13
Mw 766.4503422
CAS RN 489469-89-8
C_ID C00055746
InChIKey WCHBFWOEFOZHMK-MDFOESJMSA-N
InChICode InChI=1S/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20-,22-,23+,24-,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,37-,38+,39+,40+,41-/m0/s1
SMILES C[C@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[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]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
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