input word = C00036566

Metabolite InformationStructural formula
Name 4'-Acetylcnicin
Formula C22H28O8
Mw 420.17841787
CAS RN 106310-40-1
C_ID C00036566 ,
InChIKey CWWRPXCOCWBKLA-QCUYURRDNA-N
InChICode InChI=1S/C22H28O8/c1-12-6-5-7-16(10-23)9-19-20(14(3)22(27)30-19)18(8-12)29-21(26)13(2)17(25)11-28-15(4)24/h6,9,17-20,23,25H,2-3,5,7-8,10-11H2,1,4H3/b12-6-,16-9+/t17-,18-,19-,20+/m0/s1
SMILES C1/C=C(\C[C@@H]([C@@H]2[C@H](/C=C(\C1)/CO)OC(=O)C2=C)OC(=O)C(=C)[C@H](COC(=O)C)O)/C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCentaurea thessala ssp.attica Ref.
PlantaeAsteraceaeCentaurea thessala ssp.drakiensis Ref.
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