Metabolomics Structure Database

 
MW REGNO: 41870
Common Name:2-Keto-6-aminocaproate
Systematic Name:6-amino-2-oxohexanoic acid
RefMet Name:2-Keto-6-aminocaproate
Synonyms: [PubChem Synonyms]
Exact Mass:
145.0739 (neutral)    Calculate m/z:
Formula:C6H11NO3
InChIKey:GWENQMVPLJAMAE-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Keto acids and derivatives [C0000389]
ClassyFire subclass:Medium-chain keto acids and derivatives [C0001415]
ClassyFire direct parent:Medium-chain keto acids and derivatives [C0001415]
SMILES:C(CCN)CC(=O)C(=O)O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 144.45 Å3 molecule-1  
Toplogical Polar Sufrace Area: 80.39 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 0.05  
Molar Refractivity: 36.04  
Fraction sp3 Carbons: 0.67  
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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