Marvin  12070710322D          

 12 11  0  0  1  0            999 V2000
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
  2  1  1  0  0  0  0
 10  2  1  0  0  0  0
  8  3  2  0  0  0  0
  4  3  1  0  0  0  0
 11  4  2  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  6  0  0  0
  7  3  1  0  0  0  0
M  END
> <ID>
CHEBI:15623

> <NAME>
3-deoxy-D-glycero-hexo-2,5-diulosonic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18579; CHEBI:229

> <SYNONYM>
3-Deoxy-D-glycero-2,5-hexodiulosonate; 2,5-Diketo-3-deoxy-D-gluconate; (4S)-4,6-Dihydroxy-2,5-dioxohexanoate

> <IUPAC_NAME>
3-deoxy-D-glycero-hexo-2,5-diulosonic acid; (4S)-4,6-dihydroxy-2,5-dioxohexanoic acid

> <FORMULA>
C6H8O6

> <MASS>
176.12412

> <MONOISOTOPIC_MASS>
176.03209

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1

> <INCHIKEY>
IBGYNIRCYXIAON-VKHMYHEASA-N

> <KEGG_COMPOUND_ACCESSION>
C04349

$$$$