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CHEBI:83496 - azoxystrobin acid

ChEBI IDCHEBI:83496
ChEBI Nameazoxystrobin acid
Stars
DefinitionAn aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin.
Last Modified20 November 2014
DownloadsMolfile
FormulaC21H15N3O5
Net Charge0
Average Mass389.367
Monoisotopic Mass389.10117
SMILESCO/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+
InChIKeyIKCXDZCEWZARFL-FOWTUZBSSA-N
Roles Classification
Biological Role:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
azoxystrobin acid (CHEBI:83496) has role marine xenobiotic metabolite (CHEBI:83399)
azoxystrobin acid (CHEBI:83496) is a aromatic ether (CHEBI:35618)
azoxystrobin acid (CHEBI:83496) is a aryloxypyrimidine (CHEBI:48535)
azoxystrobin acid (CHEBI:83496) is a enol ether (CHEBI:47985)
azoxystrobin acid (CHEBI:83496) is a nitrile (CHEBI:18379)
IUPAC Name 
(2E)-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoic acid
Synonym  Source
(2E)-{2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl}-3-methoxyacrylateChEBI
Registry NumbersSources
Reaxys:20497249Reaxys
Citations