BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Myo-Inositol

Myo-Inositol bmse000103 - Data bmse000901 - Data bmse000922 - Data bmst000109 - Theory

Myo-Inositol synonyms

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

Wikipedia:

Graphical representations:

myo-Inositol image

View large 3D structure

Molecular Formula: C6 H12 O6

Natural Isotopic Abundance Mass: 180.1558800000

Mono-Isotopic Molecular Masses:

  • C12N14: 180.063388118
  • C13N14: 186.083517145
  • C12N15: 180.063388118
  • C13N15: 186.083517145

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

PubChem Substance (SID):   111677723   149916   3437
PubChem Compound (CID):   892
KEGG: Compound ID   C00137
CAS Registry IDs:   53319-35-0   87-89-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 17268   CCRIS 6745   NSC 404118   EINECS 201-781-2

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