Metabolomics Structure Database

 
MW REGNO: 42273
Common Name:Monoethylhexyl phthalic acid
Systematic Name:2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid
RefMet Name:Monoethylhexyl phthalic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
278.1518 (neutral)    Calculate m/z:
Formula:C16H22O4
InChIKey:DJDSLBVSSOQSLW-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Benzoic acid esters [C0001350]
MoNA MS spectra:View MS spectra
SMILES:CCCCC(CC)COC(=O)c1ccccc1C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:20393
CHEBI ID:17243
HMDB ID:HMDB0013248
KEGG ID:C03343
Chemspider ID:19208
Plant Metabolite Hub(Pmhub):MS000002300

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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