input word = C00011928

Metabolite InformationStructural formula
Name [1S-[1a(Z),3a,4b]]-3-(3-Bromo-4-chloro-4-methylcyclohexyl)-4-oxo-2-pentenoic acid methyl ester
Formula C13H18BrClO3
Mw 336.01278505
CAS RN 112515-90-9
C_ID C00011928 ,
InChIKey QTMNXLZAJOBDAZ-HCJMBYKSNA-N
InChICode InChI=1S/C13H18BrClO3/c1-8(16)10(7-12(17)18-3)9-4-5-13(2,15)11(14)6-9/h7,9,11H,4-6H2,1-3H3/b10-7+/t9-,11+,13+/m1/s1
SMILES COC(=O)/C=C(C(C)=O)C1CC[C@](C)(Cl)[C@@H](Br)C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Laurencia caespitosa Ref.
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