Metabolomics Structure Database

 
MW REGNO: 37677
Common Name:Pseudooxynicotine
Systematic Name:4-(methylamino)-1-(pyridin-3-yl)butan-1-one
RefMet Name:Pseudooxynicotine
Synonyms: [PubChem Synonyms]
Exact Mass:
178.1106 (neutral)    Calculate m/z:
Formula:C10H14N2O
InChIKey:SGDIDUFQYHRMPR-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Aryl alkyl ketones [C0003671]
SMILES:CNCCCC(=O)c1cccnc1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:434
CHEBI ID:37753
HMDB ID:HMDB0001240
Chemspider ID:421
METLIN ID:6100
MetaCyc ID:CPD-14092
EPA CompTox DB:DTXCID9097042
Plant Metabolite Hub(Pmhub):MS000027847

Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 5  
van der Waals Molecular volume: 178.53 Å3 molecule-1  
Toplogical Polar Sufrace Area: 41.99 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 1.55  
Molar Refractivity: 52.22  
Fraction sp3 Carbons: 0.40  
sp3 Carbons: 4  

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

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