input word = C00030961

Metabolite InformationStructural formula
Name Perennisaponin A
Formula C57H90O24
Mw 1158.58220381
CAS RN 1033766-69-6
C_ID C00030961 ,
InChIKey ZGWXYVYXBBNDTH-QFDHMZQUNA-N
InChICode InChI=1S/C57H90O24/c1-23-35(64)36(65)37(66)48(73-23)79-43-31(62)21-72-47(40(43)69)78-42-25(3)74-49(44(39(42)68)77-27(5)60)80-45-38(67)41(76-26(4)59)24(2)75-50(45)81-51(71)57-17-16-52(6,7)18-29(57)28-12-13-33-53(8)19-30(61)46(70)54(9,22-58)32(53)14-15-55(33,10)56(28,11)20-34(57)63/h12,23-25,29-50,58,61-70H,13-22H2,1-11H3/t23-,24+,25-,29-,30-,31+,32+,33+,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,48-,49-,50-,53-,54-,55+,56+,57+/m0/s1
SMILES [C@H]1([C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(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[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)OC(=O)C)O)OC(=O)C)C)C)C)C)(C)CO)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeBellis perennis Ref.
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