Marvin  07190821262D          

 11 11  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  1  0  0  0
  2  1  1  0  0  0  0
  2 10  1  6  0  0  0
  4  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  8  1  6  0  0  0
  5  2  1  0  0  0  0
  5  7  1  1  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <ID>
CHEBI:16070

> <NAME>
1,5-anhydro-D-glucitol

> <DEFINITION>
An anhydro sugar of D-glucitol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11176; CHEBI:40816; CHEBI:550; CHEBI:18943

> <SYNONYM>
1,5-ANHYDROSORBITOL; 1,5-Anhydroglucitol; 1,5-anhydroglucitol; 1,5-Anhydro-D-sorbitol; 1,5-anhydro-D-sorbitol; 1,5-anhydro-D-glucitol; 1,5-Anhydro-D-glucitol; 1,5-anhydro-D-glucitol

> <IUPAC_NAME>
(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol

> <FORMULA>
C6H12O5

> <MASS>
164.15648

> <MONOISOTOPIC_MASS>
164.06847

> <CHARGE>
0

> <SMILES>
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1

> <INCHIKEY>
MPCAJMNYNOGXPB-SLPGGIOYSA-N

> <CAS_REGISTRY_NUMBER>
154-58-5

> <REAXYS_REGISTRY_NUMBER>
80736

> <CHEMIDPLUS>
154-58-5

> <KEGG_COMPOUND_ACCESSION>
C07326

> <PDBECHEM_ACCESSION>
ASO

> <WIKIPEDIA_ACCESSION>
1,5-Anhydroglucitol

> <PUBMED_CITATION>
15277408; 18492944; 19796288

$$$$