input word = C00042358

Metabolite InformationStructural formula
Name Cebellin J
Formula C19H25ClO8
Mw 416.12379549
CAS RN 126720-75-0
C_ID C00042358 ,
InChIKey MMJRTQVKSDYEAG-GWCPDYRVNA-N
InChICode InChI=1S/C19H25ClO8/c1-8-4-11(27-17(24)18(3,25)7-21)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)6-20/h10-15,21-22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15+,18-,19+/m0/s1
SMILES [C@H]12[C@H](C(=C)C[C@@H]([C@@H]3[C@H]1OC(=O)C3=C)OC(=O)[C@](CO)(O)C)C[C@@H]([C@@]2(CCl)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCentaurea babylonica Ref.
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