Metabolomics Structure Database

 
MW REGNO: 50052
Common Name:Acrolein
Systematic Name:acrylaldehyde
RefMet Name:Acrolein
Synonyms:acrolein [PubChem Synonyms]
Exact Mass:
56.0262 (neutral)    Calculate m/z:
Formula:C3H4O
InChIKey:HGINCPLSRVDWNT-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Enals [C0002436]
MoNA MS spectra:View MS spectra
SMILES:C=CC=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:7847
CHEBI ID:15368
HMDB ID:HMDB0041822
MetaCyc ID:ACROLEIN
EPA CompTox DB:DTXCID8023
Plant Metabolite Hub(Pmhub):MS000017253

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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