Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56398
Common Name:	Azoxystrobin
Systematic Name:	methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate
RefMet Name:	Azoxystrobin
Synonyms:	(alphaE)-2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-alpha-(methoxymethylene) benzeneacetic acid methyl ester; methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxyacrylate [PubChem Synonyms]
Exact Mass:	403.1168 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C22H17N3O5
InChIKey:	WFDXOXNFNRHQEC-GHRIWEEISA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenyl-beta-methoxyacrylates [C0004203]
ClassyFire direct parent:	Phenyl-beta-methoxyacrylates [C0004203]
Massbank MS spectra:	View MS spectra
SMILES:	CO/C=C(c1ccccc1Oc1cc(ncn1)Oc1ccccc1C#N)/C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3034285
CHEBI ID:	40909
HMDB ID:	HMDB0248818
KEGG ID:	C18558
EPA CompTox DB:	DTXCID90810433
Plant Metabolite Hub(Pmhub):	MS000000038

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	8
van der Waals Molecular volume:	362.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	103.56 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	8
logP:	4.09
Molar Refractivity:	106.78
Fraction sp3 Carbons:	0.09
sp3 Carbons:	2

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y