input word = C00039944

Metabolite InformationStructural formula
Name Perennisoside I
(+)-Perennisoside I
Formula C52H82O21
Mw 1042.53485968
CAS RN 1020560-07-9
C_ID C00039944 ,
InChIKey IXKGHYXQFAQYES-HVMWYVRQNA-N
InChICode InChI=1S/C52H82O21/c1-23-33(57)36(60)38(62)43(68-23)72-41-40(71-44-39(63)37(61)34(58)29(20-53)69-44)35(59)30(21-66-24(2)54)70-45(41)73-46(65)52-16-14-47(4,5)18-27(52)26-10-11-32-48(6)19-28(56)42(64)49(7,22-67-25(3)55)31(48)12-13-51(32,9)50(26,8)15-17-52/h10,23,27-45,53,56-64H,11-22H2,1-9H3/t23-,27-,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,40-,41+,42-,43-,44-,45-,48+,49-,50+,51+,52-/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@@](CC2)(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)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)COC(=O)C)C)C)C)(COC(=O)C)C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeBellis perennis Ref.
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OrganismBellis perennis
ReferenceMorikawa,J.Nat.Prod.,71,(2008),828