input word = C00011819

Metabolite InformationStructural formula
Name Amarin
Formula C21H26O7
Mw 390.16785319
CAS RN 77396-62-4
C_ID C00011819 ,
InChIKey BDNVAHNPDXGBIR-OSFVJVNHNA-N
InChICode InChI=1S/C21H26O7/c1-12-6-5-7-16(10-22)9-18-19(14(3)21(25)28-18)17(8-12)27-20(24)13(2)11-26-15(4)23/h6,9,17-19,22H,2-3,5,7-8,10-11H2,1,4H3/b12-6+,16-9-/t17-,18-,19?/m0/s1
SMILES C=C(COC(C)=O)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCentaurea amara Ref.
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