Marvin  07211011532D          

 13 12  0  0  0  0            999 V2000
   -2.4219    4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    4.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    4.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    5.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    4.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9930    3.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    5.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    4.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4360    4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    3.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1504    4.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    5.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  1  11  -1
M  END
> <ID>
CHEBI:11449

> <NAME>
2,5-didehydro-D-gluconate

> <DEFINITION>
Conjugate base of 2,5-didehydro-D-gluconic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:58428

> <SYNONYM>
D-threo-2,5-hexodiulosonate; 2-Dehydro-L-idonate; 2,5-diketogluconate; 2,5-diketo-D-gluconate; 2,5-Didehydro-D-gluconate; 2,5-didehydro-D-gluconate

> <IUPAC_NAME>
D-threo-hexo-2,5-diulosonate

> <FORMULA>
C6H7O7

> <MASS>
191.11560

> <MONOISOTOPIC_MASS>
191.01973

> <CHARGE>
-1

> <SMILES>
OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O

> <INCHI>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1

> <INCHIKEY>
RXMWXENJQAINCC-DMTCNVIQSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3671140

$$$$