Metabolomics Structure Database

 
MW REGNO: 50538
Common Name:Coniferyl aldehyde
Systematic Name:3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
RefMet Name:Coniferyl aldehyde
Synonyms:coniferyl aldehyde [PubChem Synonyms]
Exact Mass:
178.0630 (neutral)    Calculate m/z:
Formula:C10H10O3
InChIKey:DKZBBWMURDFHNE-NSCUHMNNSA-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)ccc1O
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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