RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0037161
RefMet name	Azoxystrobin
Systematic name	methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate
Synonyms	PubChem Synonyms
Exact mass	403.116822 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H17N3O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	56398 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/ b17-13+
InChIKey	WFDXOXNFNRHQEC-GHRIWEEISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CO/C=C(\c1ccccc1Oc1cc(ncn1)Oc1ccccc1C#N)/C(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Diarylethers
Sub Class	Diarylethers
Distribution of Azoxystrobin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Azoxystrobin
External Links
Pubchem CID	3034285
ChEBI ID	40909
KEGG ID	C18558
HMDB ID	HMDB0248818
EPA CompTox	DTXCID90810433
Spectral data for Azoxystrobin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)