input word = C00051656

Metabolite InformationStructural formula
Name Mukurozisaponin Y2
Formula C58H94O26
Mw 1206.60333318
CAS RN 87781-65-5
C_ID C00051656
InChIKey ZEMPQRCIDIKAOC-QHEDILNUNA-N
InChICode InChI=1S/C58H94O26/c1-24-34(64)44(81-47-41(71)35(65)27(62)21-75-47)43(73)49(77-24)82-45-36(66)28(63)22-76-50(45)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-51-46(40(70)38(68)30(20-60)79-51)83-48-42(72)39(69)37(67)29(19-59)78-48/h8,24,26-51,59-73H,9-23H2,1-7H3/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-,54-,55-,56+,57+,58-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeSapindus mukorossi Ref.
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