Marvin  02140823282D          

 13 12  0  0  0  0            999 V2000
   -0.3344   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -1.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -0.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3800   -0.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  3  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 13 10  1  6  0  0  0
 12 11  1  6  0  0  0
M  END
> <ID>
CHEBI:16369

> <NAME>
5-dehydro-4-deoxy-D-glucaric acid

> <DEFINITION>
An oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2048; CHEBI:12117; CHEBI:20561

> <SYNONYM>
5-Dehydro-4-deoxy-D-glucarate

> <IUPAC_NAME>
3-deoxy-L-threo-hex-2-ulosaric acid

> <FORMULA>
C6H8O7

> <MASS>
192.12350

> <MONOISOTOPIC_MASS>
192.02700

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1

> <INCHIKEY>
QUURPCHWPQNNGL-ZAFYKAAXSA-N

> <REAXYS_REGISTRY_NUMBER>
7581871

> <KEGG_COMPOUND_ACCESSION>
C00679

> <PDBECHEM_ACCESSION>
GLR

$$$$