Marvin  04240815082D          

 13 12  0  0  1  0            999 V2000
   -2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9  3  2  0  0  0  0
  4  3  1  0  0  0  0
 12  4  2  0  0  0  0
  5  4  1  0  0  0  0
 13  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  6  0  0  0
  2  7  1  0  0  0  0
  7  6  1  0  0  0  0
  7 11  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
> <ID>
CHEBI:15622

> <NAME>
2,3-diketogulonic acid

> <DEFINITION>
A carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10900; CHEBI:60793; CHEBI:226; CHEBI:18578

> <SYNONYM>
threo-2,3-Hexodiulosonic acid; L-threo-2,3-hexodiurosonic acid; L-threo-(2,3)-Hexodiulosonsaeure; diketo-L-gulonic acid; 2,3-L-diketogulonic acid; 2,3-dioxo-2,3-dideoxy-L-gulonic acid; 2,3-diketo-L-gulonic acid; 2,3-Diketo-L-gulonate; (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid; (4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate; (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate; (4R,5S)-2,3-dioxo-4,5,6-trihydroxyhexanoic acid

> <IUPAC_NAME>
L-threo-hexo-2,3-diulosonic acid; (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid

> <FORMULA>
C6H8O7; C6H8O7

> <MASS>
192.12352

> <MONOISOTOPIC_MASS>
192.02700

> <CHARGE>
0

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

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

> <INCHIKEY>
GJQWCDSAOUMKSE-STHAYSLISA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1711133

> <CAS_REGISTRY_NUMBER>
3409-57-2

> <REAXYS_REGISTRY_NUMBER>
1711133

> <CHEMIDPLUS>
3409-57-2

> <KEGG_COMPOUND_ACCESSION>
C04575

> <PUBMED_CITATION>
9506998

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