Metabolomics Structure Database

 
Created with Raphaƫl 2.1.0OOHOCl
MW REGNO: 208286
Common Name:MCPB
Synonyms: [PubChem Synonyms]
Exact Mass:
228.0553 (neutral)    Calculate m/z:
Formula:C11H13ClO3
InChIKey:LLWADFLAOKUBDR-UHFFFAOYSA-N
SMILES:Cc1cc(ccc1OCCCC(=O)O)Cl
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:7207
EPA CompTox DB:DTXCID504193

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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