Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56257
Common Name:	Fenpropathrin
Systematic Name:	cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate
RefMet Name:	Fenpropathrin
Synonyms:	(+-)-fenpropathrin; 2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester; Meothrin [PubChem Synonyms]
Exact Mass:	349.1678 (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:	C22H23NO3
InChIKey:	XQUXKZZNEFRCAW-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C10 isoprenoids
SMILES:	CC1(C)C(C(=O)OC(C#N)c2cccc(c2)Oc2ccccc2)C1(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	47326
CHEBI ID:	39353
HMDB ID:	HMDB0252216
KEGG ID:	C18411
EPA CompTox DB:	DTXCID204002
Plant Metabolite Hub(Pmhub):	MS000026569

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	343.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	59.32 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	5.27
Molar Refractivity:	98.46
Fraction sp3 Carbons:	0.36
sp3 Carbons:	8

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