input word = C00059666

Metabolite InformationStructural formula
Name 4''-O-Acetyl mukurozioside IIa
Formula C53H90O29
Mw 1190.55677692
CAS RN 1333170-10-7
C_ID C00059666
InChIKey UWZOGCBSCVUHBX-JIBDCSHZSA-N
InChICode InChI=1S/C53H90O29/c1-20(12-10-14-22(3)19-71-53-47(82-50-41(68)37(64)32(59)25(6)74-50)45(34(61)29(18-55)78-53)80-49-40(67)36(63)31(58)24(5)73-49)11-9-13-21(2)15-16-70-52-46(81-51-42(69)38(65)43(26(7)75-51)76-27(8)56)44(33(60)28(17-54)77-52)79-48-39(66)35(62)30(57)23(4)72-48/h11,15,22-26,28-55,57-69H,9-10,12-14,16-19H2,1-8H3/b20-11+,21-15+/t22-,23-,24-,25-,26-,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+,53+/m0/s1
SMILES CC(=O)OC1C(C)OC(OC2C(OCC=C(C)CCC=C(C)CCCC(C)COC3OC(CO)C(O)C(OC4OC(C)C(O)C(O)C4O)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeSapindus mukorossi Ref.
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