ChEBI


 13 12  0  0  1  0  0  0  0  0  1 V2000
    9.0235   -8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -7.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235   -6.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -4.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235   -3.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -2.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935   -8.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387   -7.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387   -4.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935   -3.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387   -2.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -9.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235   -1.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
 12  1  2  0  0  0  0
  8  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  9  1  1  0  0  0
  5  4  1  0  0  0  0
  5 10  1  6  0  0  0
  6  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13  6  2  0  0  0  0
M  END
> <ID>
CHEBI:17305

> <NAME>
2-dehydro-3-deoxy-D-glucaric acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1058; CHEBI:11549; CHEBI:19529

> <SYNONYM>
2-Dehydro-3-deoxy-D-glucarate; 2-dehydro-3-deoxy-D-glucarate

> <IUPAC_NAME>
3-deoxy-D-erythro-hex-2-ulosaric acid

> <FORMULA>
C6H8O7

> <MASS>
192.12352

> <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-OKKQSCSOSA-N

> <KEGG_COMPOUND_ACCESSION>
C03921

$$$$