Metabolomics Structure Database

 
MW REGNO: 38157
Common Name:Terephthalic acid
Systematic Name:benzene-1,4-dicarboxylic acid
RefMet Name:Terephthalic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
166.0266 (neutral)    Calculate m/z:
Formula:C8H6O4
InChIKey:KKEYFWRCBNTPAC-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:P-phthalic acid and derivatives [C0001108]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:c1cc(ccc1C(=O)O)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:7489
CHEBI ID:15702
HMDB ID:HMDB0002428
KEGG ID:C06337
Chemspider ID:7208
METLIN ID:6676
NP-MRD ID(NMR):NP0000290
EPA CompTox DB:DTXCID006080
Plant Metabolite Hub(Pmhub):MS000001076

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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