Metabolomics Structure Database

 
MW REGNO: 57511
Common Name:5-methylthiopentanaldoxime
Systematic Name:5-(methylsulfanyl)pentanal oxime
RefMet Name:5-Methylthiopentanaldoxime
Synonyms:5-methylthiopentanaldoxime [PubChem Synonyms]
Exact Mass:
147.0718 (neutral)    Calculate m/z:
Formula:C6H13NOS
InChIKey:KNFFJJFEYQLINT-UHFFFAOYSA-N
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:Oximes [C0000411]
ClassyFire direct parent:Aldoximes [C0003078]
SMILES:CSCCCCC=NO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:25010757
CHEBI ID:50700
MetaCyc ID:CPDQT-341
Plant Metabolite Hub(Pmhub):MS000025690

Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 148.02 Å3 molecule-1  
Toplogical Polar Sufrace Area: 32.59 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 2.43  
Molar Refractivity: 42.86  
Fraction sp3 Carbons: 0.83  
sp3 Carbons: 5  

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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