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-(+)-Sorbose synonyms

D-Sorbose; D-xylo-Hexulose


Graphical representations:

D-(+)-Sorbose 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/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1

isomeric SMILES: C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O

canonical SMILES: C1C(C(C(C(O1)(CO)O)O)O)O

IUPAC: IUPAC systematic

IUPAC traditional

IUPAC cas: IUPAC openeye

PubChem Substance (SID):   85164873   4026
PubChem Compound (CID):   439304
KEGG: Compound ID   C00764
CAS Registry IDs:   3615-56-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 17317

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,