Ketcher 12021821562D 1   1.00000     0.00000     0

 11 10  0     0  0            999 V2000
   16.8260   -3.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6922   -2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5581   -3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4241   -2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1562   -2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0223   -3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5581   -4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4241   -1.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1562   -1.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8883   -2.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  3  8  1  6     0  0
  4  9  1  1     0  0
  6 10  2  0     0  0
  7 11  1  0     0  0
M  END
> <ID>
CHEBI:142685

> <NAME>
3-deoxy-keto-D-fructose

> <DEFINITION>
A deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Maillard reaction.

> <STAR>
3

> <SYNONYM>
3-deoxyhexulose; 3-deoxyfructose; 3-deoxy-D-erythro-hexulose; 3-deoxy-D-erythro-2-hexulose; (4S,5R)-1,4,5,6-tetrahydroxyhexan-2-one

> <IUPAC_NAME>
3-deoxy-D-erythro-hex-2-ulose; (4S,5R)-1,4,5,6-tetrahydroxyhexan-2-one

> <FORMULA>
C6H12O5

> <MASS>
164.157

> <MONOISOTOPIC_MASS>
164.06847

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h5-8,10-11H,1-3H2/t5-,6+/m0/s1

> <INCHIKEY>
OXFWZSUJNURRMW-NTSWFWBYSA-N

> <CAS_REGISTRY_NUMBER>
6196-57-2

> <CHEMIDPLUS>
6196-57-2

> <PUBMED_CITATION>
11281769; 1550339; 16288895; 2085814; 22417541; 22820017; 24579887; 26018950; 7497477; 8070616

$$$$