Metabolomics Structure Database

 
MW REGNO: 38794
Common Name:Isoputreanine
Systematic Name:4-[(3-aminopropyl)amino]butanoic acid
RefMet Name:Isoputreanine
Synonyms: [PubChem Synonyms]
Exact Mass:
160.1212 (neutral)    Calculate m/z:
Formula:C7H16N2O2
InChIKey:JUBNBYBUFCFLHB-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:Gamma amino acids and derivatives [C0001880]
SMILES:C(CC(=O)O)CNCCCN
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:171763
CHEBI ID:165866
HMDB ID:HMDB0006009
Chemspider ID:150153
EPA CompTox DB:DTXCID30138845

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 7  
van der Waals Molecular volume: 166.60 Å3 molecule-1  
Toplogical Polar Sufrace Area: 75.35 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 2  
logP: 0.64  
Molar Refractivity: 44.88  
Fraction sp3 Carbons: 0.86  
sp3 Carbons: 6  

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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