Metabolomics Structure Database

 
MW REGNO: 37901
Common Name:Benzoic acid
Systematic Name:benzoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
122.0368 (neutral)    Calculate m/z:
Formula:C7H6O2
InChIKey:WPYMKLBDIGXBTP-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Benzoic acids [C0002565]
MoNA MS spectra:View spectra
Studies:Available studies

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External database links:

PubChem CID:243
CHEBI ID:30746
HMDB ID:HMDB0001870
KEGG ID:C00180
Chemspider ID:238
METLIN ID:1297
BMRB ID:bmse000300
MetaCyc ID:BENZOATE
Natural Products Atlas ID:NP008069
EPA CompTox DB:DTXCID80143

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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