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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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INOSITOL; Inositol, i-; L-myo-Inositol; 1L-myo-Inositol; Myoinositol; cis-1,2,3,5-trans-4,6-Cyclohexanehexol; Inositene; Inositol; Mesol; myo-Inositol; Inositina
Molecular Formula: C6 H12 O6
Natural Isotopic Abundance Mass: 180.1558800000
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
isomeric and canonical SMILES: C1(C(C(C(C(C1O)O)O)O)O)O
IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
cyclohexane-1,2,3,4,5,6-hexol
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