input word = C00053339

Metabolite InformationStructural formula
Name Ilexsaponin A1
Formula C36H56O11
Mw 664.38226263
CAS RN 108524-93-2
C_ID C00053339
InChIKey AWFZJSUJFSUBQU-MOJLLMCOSA-N
InChICode InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22-,23+,24-,25+,26-,27-,28+,31-,32-,33-,34-,35-,36+/m1/s1
SMILES C[C@@H]1CC[C@]2(C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=O)CC[C@@]4(C)[C@]5(C)CC[C@@]6([H])[C@](C(O)=O)(C)[C@@H](O)CC[C@]6(C)[C@@]5([H])CC=C4[C@]2([H])[C@]1(C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex asprella Ref.
PlantaeAquifoliaceaeIlex pubescens Ref.
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