Metabolomics Structure Database

 
MW REGNO: 38768
Common Name:Gallic acid
Systematic Name:3,4,5-trihydroxybenzoic acid
RefMet Name:Gallic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
170.0215 (neutral)    Calculate m/z:
Formula:C7H6O5
InChIKey:LNTHITQWFMADLM-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Gallic acids [C0003538]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:OC(=O)c1cc(O)c(O)c(O)c1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:370
CHEBI ID:30778
HMDB ID:HMDB0005807
KEGG ID:C01424
Chemspider ID:361
METLIN ID:3295
BMRB ID:bmse000389
NP-MRD ID(NMR):NP0000524
EPA CompTox DB:DTXCID60650

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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