Metabolomics Structure Database

 
MW REGNO: 37913
Common Name:m-Aminobenzoic acid
Systematic Name:3-aminobenzoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
137.0477 (neutral)    Calculate m/z:
Formula:C7H7NO2
InChIKey:XFDUHJPVQKIXHO-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Aminobenzoic acids [C0002948]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:c1cc(cc(c1)N)C(=O)O
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:7419
CHEBI ID:30761
HMDB ID:HMDB0001891
Chemspider ID:7141
METLIN ID:6374
NP-MRD ID(NMR):NP0001362
Plant Metabolite Hub(Pmhub):MS000007683

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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