Metabolomics Structure Database

 
MW REGNO: 37626
Common Name:Aminomalonic acid
Systematic Name:2-aminopropanedioic acid
RefMet Name:Aminomalonic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
119.0219 (neutral)    Calculate m/z:
Formula:C3H5NO4
InChIKey:JINBYESILADKFW-UHFFFAOYSA-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]
MoNA MS spectra:View MS spectra
SMILES:C(C(=O)O)(C(=O)O)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:100714
CHEBI ID:17475
HMDB ID:HMDB0001147
KEGG ID:C00872
Chemspider ID:90998
MetaCyc ID:AMINOMALONATE
EPA CompTox DB:DTXCID7070268
Plant Metabolite Hub(Pmhub):MS000016198

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 101.34 Å3 molecule-1  
Toplogical Polar Sufrace Area: 100.62 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: -1.23  
Molar Refractivity: 23.76  
Fraction sp3 Carbons: 0.33  
sp3 Carbons: 1  

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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