input word = C00012066

Metabolite InformationStructural formula
Name Ligularinone A
Formula C25H34O7
Mw 446.23045344
CAS RN 64185-20-2
C_ID C00012066 ,
InChIKey LIOYAVZGLXKOHL-XVKNGECJNA-N
InChICode InChI=1S/C25H34O7/c1-9-14(5)22(27)29-18-12-19-24(7,31-19)17(26)11-16(13(3)4)20(21-25(18,8)32-21)30-23(28)15(6)10-2/h9-10,16,18-21H,3,11-12H2,1-2,4-8H3/b14-9-,15-10-/t16-,18-,19+,20-,21-,24-,25+/m0/s1
SMILES C1[C@@H]([C@@]2([C@H]([C@H]([C@@H](CC(=O)[C@]3([C@@H]1O3)C)C(=C)C)OC(=O)/C(=C\C)/C)O2)C)OC(=O)/C(=C\C)/C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeLigularia brachyphylla Ref.
PlantaeAsteraceaeLigularia spp. Ref.
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OrganismLigularia spp.
ReferenceBohlmann,Chem.Ber.,110,(1977),2640