Metabolomics Structure Database
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MW REGNO: | 38287 |
Common Name: | Indole-3-carboxylic acid |
Systematic Name: | 1H-indole-3-carboxylic acid |
RefMet Name: | Indole-3-carboxylic acid |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C9H7NO2 |
InChIKey: | KMAKOBLIOCQGJP-UHFFFAOYSA-N |
ClassyFire superclass: | Organoheterocyclic compounds [C0000002] |
ClassyFire class: | Indoles and derivatives [C0000211] |
ClassyFire subclass: | Indolecarboxylic acids and derivatives [C0002013] |
ClassyFire direct parent: | Indolecarboxylic acids and derivatives [C0002013] |
Massbank MS spectra: | View MS spectra |
NP-MRD NMR spectra: | View NMR spectra |
SMILES: | c1ccc2c(c1)c(c[nH]2)C(=O)O |
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