Metabolomics Structure Database

 
MW REGNO: 37126
Common Name:L-Aspartic acid
Systematic Name:(2S)-2-aminobutanedioic acid
RefMet Name:Aspartic 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 MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C([C@@H](C(=O)O)N)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:5960
CHEBI ID:17053
HMDB ID:HMDB0000191
KEGG ID:C00049
Chemspider ID:5745
METLIN ID:5206
BMRB ID:bmse000875
MetaCyc ID:L-ASPARTATE
NP-MRD ID(NMR):NP0000437
EPA CompTox DB:DTXCID90196663
Plant Metabolite Hub(Pmhub):MS000000395

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  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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