input word = C00012233

Metabolite InformationStructural formula
Name Orientalide
Formula C21H24O8
Mw 404.14711774
CAS RN 72704-05-3
C_ID C00012233 ,
InChIKey ICSRGCDFFKMLJW-ACJKCKHPNA-N
InChICode InChI=1S/C21H24O8/c1-11(2)20(25)29-19-17-12(3)21(26)28-16(17)8-14(9-22)6-5-7-15(10-23)18(19)27-13(4)24/h7-8,10,16-19,22H,1,3,5-6,9H2,2,4H3/b14-8-,15-7+/t16-,17+,18+,19-/m0/s1
SMILES [C@H]12[C@@H](OC(=O)C1=C)/C=C(/CC/C=C(/[C@H]([C@H]2OC(=O)C(=C)C)OC(=O)C)\C=O)\CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Siegesbeckia orientalis Ref.
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