Metabolomics Structure Database

 
MW REGNO: 37797
Common Name:Agmatine
Systematic Name:1-(4-aminobutyl)guanidine
Synonyms: [PubChem Synonyms]
Exact Mass:
130.1218 (neutral)    Calculate m/z:
Formula:C5H14N4
InChIKey:QYPPJABKJHAVHS-UHFFFAOYSA-N
ClassyFire superclass:Organic nitrogen compounds [C0004707]
ClassyFire class:Organonitrogen compounds [C0000278]
ClassyFire subclass:Guanidines [C0000375]
ClassyFire direct parent:Guanidines [C0000375]
MoNA MS spectra:View spectra
Studies:Available studies

Select appropriate tab below to view additional details:

External database links:

PubChem CID:199
CHEBI ID:17431
HMDB ID:HMDB0001432
KEGG ID:C00179
Chemspider ID:194
METLIN ID:3523
BMRB ID:bmse000936
MetaCyc ID:AGMATHINE
EPA CompTox DB:DTXCID8020961

Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 136.42 Å3 molecule-1  
Toplogical Polar Sufrace Area: 87.92 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 0  
logP: -0.22  
Molar Refractivity: 39.19  
Fraction sp3 Carbons: 0.80  
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

  logo