Metabolomics Structure Database
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MW REGNO: | 37998 |
Common Name: | Monoisobutyl phthalic acid |
Systematic Name: | 2-[(2-methylpropoxy)carbonyl]benzoic acid |
RefMet Name: | Monoisobutyl phthalate |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C12H14O4 |
InChIKey: | RZJSUWQGFCHNFS-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] |
Massbank MS spectra: | View MS spectra |
SMILES: | CC(C)COC(=O)c1ccccc1C(=O)O |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 92272 |
HMDB ID: | HMDB0002056 |
Chemspider ID: | 83306 |
Plant Metabolite Hub(Pmhub): | MS000007815 |
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