Metabolomics Structure Database

 
MW REGNO: 1656
Common Name:2-Oxo-4E-hexenoic acid
Systematic Name:2-Oxo-4E-hexenoic acid
RefMet Name:2-Oxo-4E-hexenoic acid
Synonyms:(4E)-2-Oxohexenoic acid [PubChem Synonyms]
Exact Mass:
128.0473 (neutral)    Calculate m/z:
Formula:C6H8O3
InChIKey:XGNKMQBCAVIQOR-NSCUHMNNSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Oxo fatty acids [FA0106]
SMILES:C/C=C/CC(=O)C(=O)O
Studies:Available studies (via RefMet name)

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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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