Metabolomics Structure Database
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MW REGNO: | 71063 |
Common Name: | Azuletil sodium |
Systematic Name: | sodium;3-ethyl-7-isopropyl-azulene-1-sulfonate |
Synonyms: | Sodium 3-ethyl-7-isopropyl-1-azulenesulfonate; Egualen sodium; KT 1-32; NCGC00183019-01; 3-Ethyl-7-(1-methylethyl)-1-azulenesulfonic acid sodium salt [PubChem Synonyms] |
Exact Mass: | |
Formula: | C15H17NaO3S |
InChIKey: | KXGWXVVNYQOMQZ-UHFFFAOYSA-M |
ClassyFire superclass: | Hydrocarbons [C0002837] |
ClassyFire class: | Unsaturated hydrocarbons [C0004475] |
ClassyFire subclass: | Olefins [C0002838] |
ClassyFire direct parent: | Azulenes [C0000290] |
SMILES: | CCc1cc(c2cc(cccc12)C(C)C)S(=O)(=O)[O-].[Na+] |
Studies: | - |
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External database links:
PubChem CID: | 23663963 |
KEGG ID: | C13414 |
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