Metabolomics Structure Database

 
MW REGNO: 37398
Common Name:Indole
Systematic Name:1H-indole
RefMet Name:Indole
Synonyms: [PubChem Synonyms]
Exact Mass:
117.0578 (neutral)    Calculate m/z:
Formula:C8H7N
InChIKey:SIKJAQJRHWYJAI-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Indoles and derivatives [C0000211]
ClassyFire subclass:Indoles [C0002497]
ClassyFire direct parent:Indoles [C0002497]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:c1cccc2[nH]ccc21
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Human Pathway links:

REACTOME pathways containing this metabolite

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

  logo