Metabolomics Structure Database

 
MW REGNO: 37136
Common Name:Phenylacetic acid
Systematic Name:2-phenylacetic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
136.0524 (neutral)    Calculate m/z:
Formula:C8H8O2
InChIKey:WLJVXDMOQOGPHL-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzene and substituted derivatives [C0002279]
ClassyFire direct parent:Aromatic homomonocyclic compounds
MoNA MS spectra:View spectra
Studies:Available studies

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External database links:

PubChem CID:999
CHEBI ID:30745
HMDB ID:HMDB0000209
KEGG ID:C07086
Chemspider ID:10181341
METLIN ID:129
BMRB ID:bmse000220
MetaCyc ID:PHENYLACETATE
EPA CompTox DB:DTXCID201656

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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