input word = C00012289

Metabolite InformationStructural formula
Name Melcanthin E
Formula C22H28O9
Mw 436.17333249
CAS RN 79405-86-0
C_ID C00012289 ,
InChIKey LEXNOTHTGXEEKQ-WGRWWMGRNA-N
InChICode InChI=1S/C22H28O9/c1-11(2)20(25)31-19-17-12(3)21(26)30-16(17)9-14(10-23)7-6-8-15(22(27)28-5)18(19)29-13(4)24/h8-9,11,16-19,23H,3,6-7,10H2,1-2,4-5H3/b14-9-,15-8+/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)OC)\CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeMelampodium cinereum Ref.
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