Marvin  07211012002D          

 13 12  0  0  1  0            999 V2000
   12.5562   -5.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8417   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1273   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128   -4.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983   -5.3548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9840   -4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8417   -4.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -4.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1273   -6.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128   -4.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983   -6.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9840   -4.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3 10  2  0  0  0  0
  4  3  1  0  0  0  0
  4 11  1  6  0  0  0
  4  5  1  0  0  0  0
  5 12  1  6  0  0  0
  5  6  1  0  0  0  0
  6 13  2  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <ID>
CHEBI:18281

> <NAME>
2,5-didehydro-D-gluconic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1070; CHEBI:19378

> <SYNONYM>
D-threo-2,5-Hexodiulosonic acid; 2,5-Dioxo-D-gluconic acid; 2,5-Diketogluconic acid; 2,5-diketo-D-gluconic acid

> <IUPAC_NAME>
D-threo-hexo-2,5-diulosonic acid

> <FORMULA>
C6H8O7

> <MASS>
192.12350

> <MONOISOTOPIC_MASS>
192.02700

> <CHARGE>
0

> <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)/t3-,4+/m1/s1

> <INCHIKEY>
RXMWXENJQAINCC-DMTCNVIQSA-N

> <CAS_REGISTRY_NUMBER>
2595-33-7

> <CHEMIDPLUS>
2595-33-7

> <KEGG_COMPOUND_ACCESSION>
C02780

$$$$