Marvin  02021114042D          

 13 12  0  0  1  0            999 V2000
    9.4622   -8.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1769   -8.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8913   -8.7355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6060   -8.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3204   -8.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7478   -8.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1769   -7.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8913   -9.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6060   -7.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0349   -8.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332   -8.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622   -9.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426   -7.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  1 12  1  1  0  0  0
 13  6  2  0  0  0  0
M  END
> <ID>
CHEBI:21336

> <NAME>
L-idonic acid

> <DEFINITION>
The L-enantiomer of idonic acid.

> <STAR>
3

> <IUPAC_NAME>
L-idonic acid

> <FORMULA>
C6H12O7

> <MASS>
196.15530

> <MONOISOTOPIC_MASS>
196.05830

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1

> <INCHIKEY>
RGHNJXZEOKUKBD-SKNVOMKLSA-N

> <CAS_REGISTRY_NUMBER>
1114-17-6

> <REAXYS_REGISTRY_NUMBER>
1726056

> <ECMDB_ACCESSION>
ECMDB21376

> <KEGG_COMPOUND_ACCESSION>
C00770

> <PUBMED_CITATION>
1182275; 14973046

$$$$