Metabolomics Structure Database

 
MW REGNO: 51528
Common Name:Sinapoyl aldehyde
Systematic Name:(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
RefMet Name:Sinapoyl aldehyde
Synonyms:(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde; (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal; sinapyl aldehyde [PubChem Synonyms]
Exact Mass:
208.0736 (neutral)    Calculate m/z:
Formula:C11H12O4
InChIKey:CDICDSOGTRCHMG-ONEGZZNKSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenols [C0000134]
ClassyFire subclass:Methoxyphenols [C0000190]
ClassyFire direct parent:Methoxyphenols [C0000190]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:COc1cc(/C=C/C=O)cc(c1O)OC
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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