Metabolomics Structure Database

 
MW REGNO: 37648
Common Name:N1-Acetylspermine
Systematic Name:N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide
RefMet Name:N1-Acetylspermine
Synonyms: [PubChem Synonyms]
Exact Mass:
244.2263 (neutral)    Calculate m/z:
Formula:C12H28N4O
InChIKey:GUNURVWAJRRUAV-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]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(=O)NCCCNCCCCNCCCN
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:916
CHEBI ID:17312
HMDB ID:HMDB0001186
KEGG ID:C02567
Chemspider ID:892
METLIN ID:3369
MetaCyc ID:N1-ACETYLSPERMINE
NP-MRD ID(NMR):NP0001239

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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