Marvin  04230816092D          

 12 11  0  0  1  0            999 V2000
   -0.3572    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  6  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  2  8  1  6  0  0  0
  1  3  1  0  0  0  0
  3  5  1  1  0  0  0
  3  4  1  0  0  0  0
  6  4  2  0  0  0  0
 11  4  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:47693

> <NAME>
keto-D-tagatose

> <DEFINITION>
The straight-chain keto form of D-tagatose.

> <STAR>
3

> <SYNONYM>
keto-D-tagatose; D-tagatose

> <IUPAC_NAME>
keto-D-tagatose; (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

> <FORMULA>
C6H12O6

> <MASS>
180.15588

> <MONOISOTOPIC_MASS>
180.06339

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1

> <INCHIKEY>
BJHIKXHVCXFQLS-PQLUHFTBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1724555

> <CAS_REGISTRY_NUMBER>
87-81-0

> <REAXYS_REGISTRY_NUMBER>
1724555

> <CHEMIDPLUS>
87-81-0

> <PDBECHEM_ACCESSION>
TAG

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