Metabolomics Structure Database

 
MW REGNO: 37126
Common Name:L-Aspartic acid
Systematic Name:(2S)-2-aminobutanedioic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
133.0375 (neutral)    Calculate m/z:
Formula:C4H7NO4
InChIKey:CKLJMWTZIZZHCS-REOHCLBHSA-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:Aspartic acid and derivatives [C0004317]
MoNA MS spectra:View spectra
Studies:Available studies

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Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 118.64 Å3 molecule-1  
Toplogical Polar Sufrace Area: 100.62 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: -0.84  
Molar Refractivity: 28.38  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 2  

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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