Metabolomics Structure Database

 
MW REGNO: 38838
Common Name:3,4-Dihydroxymandelaldehyde
Systematic Name:2-(3,4-dihydroxyphenyl)-2-hydroxyacetaldehyde
RefMet Name:3,4-Dihydroxymandelaldehyde
Synonyms: [PubChem Synonyms]
Exact Mass:
168.0423 (neutral)    Calculate m/z:
Formula:C8H8O4
InChIKey:YUGMCLJIWGEKCK-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Phenylacetaldehydes [C0001257]
ClassyFire direct parent:Phenylacetaldehydes [C0001257]
SMILES:c1cc(c(cc1C(C=O)O)O)O
Studies:Available studies (via RefMet name)

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Human Pathway links:

HMDB and KEGG 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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