Metabolomics Structure Database

 
MW REGNO: 44026
Common Name:Indole-3-methyl acetate
Systematic Name:methyl 2-(1H-indol-3-yl)acetate
RefMet Name:Indole-3-methyl acetate
Synonyms: [PubChem Synonyms]
Exact Mass:
189.0790 (neutral)    Calculate m/z:
Formula:C11H11NO2
InChIKey:KTHADMDGDNYQRX-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Indoles and derivatives [C0000211]
ClassyFire subclass:Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:Indole-3-acetic acid derivatives [C0001252]
MoNA MS spectra:View MS spectra
SMILES:COC(=O)Cc1c[nH]c2ccccc21
Studies:Available studies (via RefMet name)

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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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