input word = C00041779

Metabolite InformationStructural formula
Name Polygalasaponin III
Formula C53H86O23
Mw 1090.55598906
CAS RN 162857-63-8
C_ID C00041779 ,
InChIKey VDJZGSBKFGTXLU-UHFFFAOYNA-N
InChICode InChI=1S/C53H86O23/c1-23-31(59)34(62)36(64)42(70-23)74-39-38(73-45-40(66)53(68,21-57)22-69-45)33(61)28(19-55)72-44(39)76-46(67)52-14-12-47(2,3)16-25(52)24-8-9-30-48(4)17-26(58)41(75-43-37(65)35(63)32(60)27(18-54)71-43)49(5,20-56)29(48)10-11-51(30,7)50(24,6)13-15-52/h8,23,25-45,54-66,68H,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+,48+,49-,50-,51+,52-,53-/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)O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygalaceaePolygala japonica Ref.
zoom in