input word = C00041777

Metabolite InformationStructural formula
Name Polygalasaponin H
(-)-Polygalasaponin H
Formula C52H82O23
Mw 1074.52468893
CAS RN 882664-78-0
C_ID C00041777 ,
InChIKey VUUYDQJIFSHBPY-QALCMWRSNA-N
InChICode InChI=1S/C52H82O23/c1-22-35(72-40-33(60)30(57)26(56)19-68-40)36(73-43-39(63)52(67,20-54)21-69-43)34(61)41(70-22)74-37-32(59)31(58)27(18-53)71-42(37)75-45(66)51-14-12-46(2,3)16-24(51)23-8-9-28-47(4)17-25(55)38(62)50(7,44(64)65)29(47)10-11-49(28,6)48(23,5)13-15-51/h8,22,24-43,53-63,67H,9-21H2,1-7H3,(H,64,65)/t22-,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,37+,38-,39-,40-,41-,42-,43-,47+,48+,49+,50-,51-,52+/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)C(=O)O)O)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)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygalaceaePolygala japonica Ref.
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