Metabolomics Structure Database

 
MW REGNO: 51090
Common Name:L-allysine
Systematic Name:(2S)-2-amino-6-oxohexanoic acid
RefMet Name:Allysine
Synonyms:2-AMINO-6-OXO-HEXANOIC ACID; 6-oxo-L-norleucine [PubChem Synonyms]
Exact Mass:
145.0739 (neutral)    Calculate m/z:
Formula:C6H11NO3
InChIKey:GFXYTQPNNXGICT-YFKPBYRVSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Alpha amino acids [C0002404]
SMILES:C(CC=O)C[C@@H](C(=O)O)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:160603
CHEBI ID:17917
HMDB ID:HMDB0001263
MetaCyc ID:ALLYSINE
Plant Metabolite Hub(Pmhub):MS000015233

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  

Human Pathway links:

REACTOME pathways containing this metabolite

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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