Metabolomics Structure Database

 
MW REGNO: 38116
Common Name:3-Indolepropionic acid
Systematic Name:3-(1H-indol-3-yl)propanoic acid
RefMet Name:3-Indolepropionic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
189.0790 (neutral)    Calculate m/z:
Formula:C11H11NO2
InChIKey:GOLXRNDWAUTYKT-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Indoles and derivatives [C0000211]
ClassyFire subclass:Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:Indolyl carboxylic acids and derivatives [C0001290]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:c1ccc2c(c1)c(CCC(=O)O)c[nH]2
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:3744
HMDB ID:HMDB0002302
Chemspider ID:3613
METLIN ID:6602
NP-MRD ID(NMR):NP0000531
Plant Metabolite Hub(Pmhub):MS000008007

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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