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 [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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Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	251.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.20 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	4.51
Molar Refractivity:	75.42
Fraction sp3 Carbons:	0.33
sp3 Carbons:	5

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