input word = C00056526

Metabolite InformationStructural formula
Name Mateglycoside A
Formula C59H96O26
Mw 1220.61898324
CAS RN 1158228-10-4
C_ID C00056526
InChIKey CNFANWUVRHXFAE-PTRNDODBSA-N
InChICode InChI=1S/C59H96O26/c1-24-34(63)38(67)43(72)49(78-24)84-47-46(83-50-44(73)40(69)36(65)29(21-61)80-50)27(62)22-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-45(74)41(70)37(66)30(81-51)23-77-48-42(71)39(68)35(64)28(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAquifoliaceaeIlex paraguariensis Ref.
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