BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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D-Mannitol

Graphical representations:

D-Mannitol 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
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
hexane-1,2,3,4,5,6-hexol

PubChem Substance (SID):   85164938   149173   3682
PubChem Compound (CID):   6251
KEGG: Compound ID   C00392
CAS Registry IDs:   123897-58-5   69-65-8   75398-80-0   85085-15-0
PDB Chemical Component   MTL
Miscellaneous Databases and IDs:   CHEBI 16899   NSC 407017   HSDB 714   CCRIS 369   EINECS 200-711-8   Beilstein Handbook Reference 4-01-00-02841

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