input word = C00012372

Metabolite InformationStructural formula
Name Ineupatolide
Formula C25H36O9
Mw 480.23593275
CAS RN 75102-66-8
C_ID C00012372 ,
InChIKey LYSXXZROYWKWEQ-UHFFFAOYNA-N
InChICode InChI=1S/C25H36O9/c1-8-12(3)21(26)32-19-17-15(6)23(28)31-18(17)20(33-22(27)13(4)9-2)24(7,29)11-16-10-14(5)25(19,30)34-16/h8,13-14,16-20,29-30H,6,9-11H2,1-5,7H3/b12-8+/t13-,14+,16+,17-,18-,19+,20+,24-,25-/m1/s1
SMILES [C@H]1([C@@]2([C@H]([C@H]3[C@H]([C@@H]([C@](C[C@H](C1)O2)(C)O)OC(=O)[C@H](C)CC)OC(=O)C3=C)OC(=O)/C(=C/C)/C)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeInula eupatorioides Ref.
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