Metabolomics Structure Database

MDLMOL SDF CSV TSV

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:	300.0796 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H17NaO3S
InChIKey:	KXGWXVVNYQOMQZ-UHFFFAOYSA-M
ClassyFire superclass:	Hydrocarbons
ClassyFire class:	Unsaturated hydrocarbons
ClassyFire subclass:	Olefins
ClassyFire direct parent:	Azulenes
SMILES:	CCc1cc(c2cc(cccc12)C(C)C)S(=O)(=O)[O-].[Na+]
Studies:	Available studies(via PubChem CID)

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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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.