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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Kyselina 2-hydroxyethansulfonova [Czech]; Kyselina isethionova [Czech]; 2-Hydroxyethanesulphonic acid; Isethionic acid; Ethanolsulfonic acid; 2-Hydroxyethanesulfonate; 2-Hydroxyethane-1-sulfonic acid; (2-Hydroxyethyl)sulfonic acid; 2-Hydroxyethanesulfonic acid; ISETHIONIC ACID; Isethionate
Molecular Formula: C2 H6 O4 S
Natural Isotopic Abundance Mass: 126.1316400000
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
isomeric and canonical SMILES: C(CS(=O)(=O)O)O
IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
2-hydroxyethanesulfonic acid
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773