input word = C00041781

Metabolite InformationStructural formula
Name Polygalasaponin VII
Formula C54H88O24
Mw 1120.56655374
CAS RN 162857-67-2
C_ID C00041781 ,
InChIKey RDYSIXDNGXWHFA-UHFFFAOYNA-N
InChICode InChI=1S/C54H88O24/c1-22-31(60)35(64)39(68)44(71-22)75-42-38(67)34(63)28(20-57)74-47(42)78-48(70)54-14-12-49(2,3)16-24(54)23-8-9-30-50(4)17-25(59)43(51(5,21-58)29(50)10-11-53(30,7)52(23,6)13-15-54)77-46-41(37(66)33(62)27(19-56)73-46)76-45-40(69)36(65)32(61)26(18-55)72-45/h8,22,24-47,55-69H,9-21H2,1-7H3/t22-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,50-,51+,52-,53+,54-/m1/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[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)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)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygalaceaePolygala japonica Ref.
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