input word = C00041780

Metabolite InformationStructural formula
Name Polygalasaponin J
(+)-Polygalasaponin J
Formula C59H96O28
Mw 1252.60881249
CAS RN 882664-80-4
C_ID C00041780 ,
InChIKey LZGILLQEOKZUOZ-VRCXUQBQNA-N
InChICode InChI=1S/C59H96O28/c1-23-45(84-48-41(73)36(68)30(21-78-48)83-50-42(74)37(69)33(65)27(18-60)80-50)40(72)44(76)49(79-23)85-46-39(71)35(67)29(20-62)82-52(46)87-53(77)59-14-12-54(2,3)16-25(59)24-8-9-32-55(4)17-26(64)47(86-51-43(75)38(70)34(66)28(19-61)81-51)56(5,22-63)31(55)10-11-58(32,7)57(24,6)13-15-59/h8,23,25-52,60-76H,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+,47-,48-,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
SMILES C1[C@@H]2[C@](CCC1(C)C)(CC[C@@]1(C2=CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)C)C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygalaceaePolygala japonica Ref.
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