Metabolomics Structure Database

 
MW REGNO: 38065
Common Name:N8-Acetylspermidine
Systematic Name:N-{4-[(3-aminopropyl)amino]butyl}acetamide
RefMet Name:N8-Acetylspermidine
Synonyms: [PubChem Synonyms]
Exact Mass:
187.1685 (neutral)    Calculate m/z:
Formula:C9H21N3O
InChIKey:FONIWJIDLJEJTL-UHFFFAOYSA-N
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]
Massbank MS spectra:View MS spectra
SMILES:CC(=O)NCCCCNCCCN
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:123689
CHEBI ID:27911
HMDB ID:HMDB0002189
KEGG ID:C01029
Chemspider ID:110264
METLIN ID:6535
Plant Metabolite Hub(Pmhub):MS000000426

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  

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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