Metabolomics Structure Database

MW REGNO: 37703
Common Name:N1-Acetylspermidine
Systematic Name:N-{3-[(4-aminobutyl)amino]propyl}acetamide
RefMet Name:N1-Acetylspermidine
Synonyms: [PubChem Synonyms]
Exact Mass:
187.1685 (neutral)    Calculate m/z:
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Carboxylic acid derivatives [C0001093]
ClassyFire direct parent:Acetamides [C0003922]
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:496
CHEBI ID:17927
KEGG ID:C00612
Chemspider ID:482
MetaCyc ID:CPD-568
Plant Metabolite Hub(Pmhub):MS000016916

Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 8  
van der Waals Molecular volume: 203.41 Å3 molecule-1  
Toplogical Polar Sufrace Area: 67.15 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 1  
logP: 0.98  
Molar Refractivity: 56.42  
Fraction sp3 Carbons: 0.89  
sp3 Carbons: 8  

Human Pathway links:

REACTOME pathways containing this metabolite


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