input word = C00051654

Metabolite InformationStructural formula
Name Mukurozisaponin X
Formula C53H86O22
Mw 1074.56107443
CAS RN 87733-77-5
C_ID C00051654
InChIKey BFLZUSQHUGHAMK-VCXHSCAWNA-N
InChICode InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)73-41-33(59)26(57)21-68-45(41)72-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-46-42(38(64)35(61)28(20-55)71-46)74-44-40(66)37(63)34(60)27(19-54)70-44/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/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]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeSapindus mukorossi Ref.
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