Metabolomics Structure Database

 
MW REGNO: 49693
Common Name:s-phenylmercapturic acid
Systematic Name:2-[(1-hydroxyethylidene)amino]-3-(phenylsulfanyl)propanoic acid
RefMet Name:s-Phenylmercapturic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
239.0616 (neutral)    Calculate m/z:
Formula:C11H13NO3S
InChIKey:CICOZWHZVMOPJS-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:N-acyl-alpha amino acids [C0002402]
SMILES:CC(=NC(CSc1ccccc1)C(=O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:95526
HMDB ID:HMDB0042011
Chemspider ID:86220

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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