Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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]
Massbank 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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All Database Links Calculated Properties Human Pathways

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
Plant Metabolite Hub(Pmhub):	MS000000422

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	12
van der Waals Molecular volume:	266.31 Å3 molecule-1
Toplogical Polar Sufrace Area:	79.18 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	1
logP:	1.53
Molar Refractivity:	74.89
Fraction sp3 Carbons:	0.92
sp3 Carbons:	11

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