Biological Magnetic Resonance Data Bank

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


Graphical representations:

D-Sorbitol image

View large 3D structure

Molecular Formula: C6 H14 O6

Natural Isotopic Abundance Mass: 182.1717600000

Mono-Isotopic Molecular Masses:

  • C12N14: 182.079038182
  • C13N14: 188.099167209
  • C12N15: 182.079038182
  • C13N15: 188.099167209

InChI String: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

isomeric SMILES: C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O

canonical SMILES: C(C(C(C(C(CO)O)O)O)O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164950   148568   4052
PubChem Compound (CID):   5780
KEGG: Compound ID   C00794
CAS Registry IDs:   15060-73-8   36134-87-9   3959-53-3   50-70-4   63800-20-4   75398-79-7   8013-15-8   8014-89-9   8036-93-9   8042-39-5   8045-74-7   8046-05-7   98201-93-5
PDB Chemical Component   SOR
Miscellaneous Databases and IDs:   CHEBI 17924   HSDB 801   EINECS 200-061-5   NSC 25944   CCRIS 1898   FEMA No. 3029

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,