Metabolomics Structure Database

 
MW REGNO: 42497
Common Name:Diisobutyl phthalate
Systematic Name:1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate
RefMet Name:Diisobutyl phthalate
Synonyms: [PubChem Synonyms]
Exact Mass:
278.1518 (neutral)    Calculate m/z:
Formula:C16H22O4
InChIKey:MGWAVDBGNNKXQV-UHFFFAOYSA-N
LIPID MAPS Category:Polyketides
LIPID MAPS mainclass:Phenolic acids
LIPID MAPS subclass:Phenolic acids
Massbank MS spectra:View MS spectra
SMILES:CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6782
CHEBI ID:79053
HMDB ID:HMDB0013835
KEGG ID:C15205
Chemspider ID:6524
EPA CompTox DB:DTXCID602522
Plant Metabolite Hub(Pmhub):MS000005846

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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