Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38003
Common Name:	N-Acetylputrescine
Systematic Name:	N-(4-aminobutyl)acetamide
RefMet Name:	N-Acetylputrescine
Synonyms:	[PubChem Synonyms]
Exact Mass:	130.1106 (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:	C6H14N2O
InChIKey:	KLZGKIDSEJWEDW-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)NCCCCN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	122356
CHEBI ID:	17768
HMDB ID:	HMDB0002064
KEGG ID:	C02714
Chemspider ID:	109095
METLIN ID:	3252
MetaCyc ID:	CPD-569
NP-MRD ID(NMR):	NP0000452
EPA CompTox DB:	DTXCID10128087
Plant Metabolite Hub(Pmhub):	MS000000436

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	140.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	55.12 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	1
logP:	0.43
Molar Refractivity:	37.95
Fraction sp3 Carbons:	0.83
sp3 Carbons:	5

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