Metabolomics Structure Database

 
MW REGNO: 42123
Common Name:Acetamidopropanal
Systematic Name:N-(3-oxopropyl)acetamide
RefMet Name:Acetamidopropanal
Synonyms: [PubChem Synonyms]
Exact Mass:
115.0633 (neutral)    Calculate m/z:
Formula:C5H9NO2
InChIKey:ARJPPNFIEQKVBB-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Alpha-hydrogen aldehydes [C0002434]
SMILES:CC(=O)NCCC=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5460495
CHEBI ID:30322
HMDB ID:HMDB0012880
KEGG ID:C18170
Chemspider ID:4574010
MetaCyc ID:CPD-10687
Plant Metabolite Hub(Pmhub):MS000026411

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 118.36 Å3 molecule-1  
Toplogical Polar Sufrace Area: 46.17 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 0.00  
Molar Refractivity: 29.85  
Fraction sp3 Carbons: 0.60  
sp3 Carbons: 3  

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

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