Metabolomics Structure Database

 
MW REGNO: 38101
Common Name:Imidazolepropionic acid
Systematic Name:3-(1H-imidazol-5-yl)propanoic acid
RefMet Name:Imidazolepropionic acid
Synonyms:5-Imidazolylpropionate [PubChem Synonyms]
Exact Mass:
140.0586 (neutral)    Calculate m/z:
Formula:C6H8N2O2
InChIKey:ZCKYOWGFRHAZIQ-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Azoles [C0000436]
ClassyFire subclass:Imidazoles [C0000078]
ClassyFire direct parent:Imidazolyl carboxylic acids and derivatives [C0001227]
SMILES:C(CC(=O)O)c1c[nH]cn1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:70630
CHEBI ID:73087
HMDB ID:HMDB0002271
Chemspider ID:63798
METLIN ID:6585
Plant Metabolite Hub(Pmhub):MS000027977

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 120.76 Å3 molecule-1  
Toplogical Polar Sufrace Area: 65.98 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 0.27  
Molar Refractivity: 34.48  
Fraction sp3 Carbons: 0.33  
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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