Metabolomics Structure Database

 
MW REGNO: 54598
Common Name:Pirinixic acid
Systematic Name:({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid
Synonyms:((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetic acid; (4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid; WY-14,643 [PubChem Synonyms]
Exact Mass:
323.0495 (neutral)    Calculate m/z:
Formula:C14H14ClN3O2S
InChIKey:SZRPDCCEHVWOJX-UHFFFAOYSA-N
ClassyFire superclass:Organosulfur compounds [C0000004]
ClassyFire class:Thioethers [C0001202]
ClassyFire subclass:Aryl thioethers [C0004631]
ClassyFire direct parent:Aryl thioethers [C0004631]
MoNA MS spectra:View MS spectra
SMILES:Cc1cccc(c1C)Nc1cc(Cl)nc(n1)SCC(=O)O
Studies:-

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External database links:

PubChem CID:5694
CHEBI ID:32509
HMDB ID:HMDB0256601
EPA CompTox DB:DTXCID00290
Plant Metabolite Hub(Pmhub):MS000002355

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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