Marvin  02230709312D          

 12 12  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  2  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
   -0.7145   -0.4125    0.0000 C   0  0  2  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
   -0.7145    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  3  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
    1.4289   -0.8250    0.0000 O   0  0  0  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
    0.7145   -0.4125    0.0000 C   0  0  2  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
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  9  1  0  0  0  0
  3  1  1  0  0  0  0
  9  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  2  1  6  0  0  0
  3  4  1  6  0  0  0
  5 11  1  1  0  0  0
  6  7  1  0  0  0  0
 10  8  1  6  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:4093

> <NAME>
D-allopyranose

> <DEFINITION>
The D-enantiomer of allopyranose.

> <STAR>
3

> <SYNONYM>
WURCS=2.0/1,1,0/[a2222h-1x_1-5]/1/; D-Allose

> <IUPAC_NAME>
D-allopyranose

> <FORMULA>
C6H12O6

> <MASS>
180.15588

> <MONOISOTOPIC_MASS>
180.06339

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1

> <INCHIKEY>
WQZGKKKJIJFFOK-IVMDWMLBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1907363

> <CAS_REGISTRY_NUMBER>
2595-97-3

> <GMELIN_REGISTRY_NUMBER>
972272

> <REAXYS_REGISTRY_NUMBER>
1907363

> <DRUGBANK_ACCESSION>
DB03989

> <KEGG_COMPOUND_ACCESSION>
C01487

> <METACYC_ACCESSION>
D-allopyranose

> <PUBMED_CITATION>
21717189; 21889400; 23064522; 23541813; 24014866; 4736394

$$$$