Metabolomics Structure Database

 
MW REGNO: 37131
Common Name:Indoleacetic acid
Systematic Name:2-(1H-indol-3-yl)acetic acid
RefMet Name:Indoleacetic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
175.0633 (neutral)    Calculate m/z:
Formula:C10H9NO2
InChIKey:SEOVTRFCIGRIMH-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
NP-MRD NMR spectra:View NMR spectra
SMILES:OC(=O)Cc1c[nH]c2ccccc21
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:802
CHEBI ID:16411
HMDB ID:HMDB0000197
KEGG ID:C00954
Chemspider ID:780
METLIN ID:5211
BMRB ID:bmse000177
MetaCyc ID:INDOLE_ACETATE_AUXIN
NP-MRD ID(NMR):NP0000884

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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