Marvin  02021114142D          

 13 12  0  0  1  0            999 V2000
    3.6320   -9.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3466   -8.8126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0610   -9.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7755   -8.8126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4900   -9.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -8.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -7.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610  -10.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -7.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044   -8.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -9.2251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6320  -10.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -8.0131    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  CHG  1  11  -1
M  END
> <ID>
CHEBI:17796

> <NAME>
L-idonate

> <DEFINITION>
An optically active form of idonate having L-configuration; major species at pH 7.3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6250; CHEBI:13126; CHEBI:21335; CHEBI:58494; CHEBI:57659

> <SYNONYM>
L-Idonate; L-idonate

> <IUPAC_NAME>
L-idonate

> <FORMULA>
C6H11O7

> <MASS>
195.14730

> <MONOISOTOPIC_MASS>
195.05103

> <CHARGE>
-1

> <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)/p-1/t2-,3+,4-,5+/m0/s1

> <INCHIKEY>
RGHNJXZEOKUKBD-SKNVOMKLSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3906522

> <CAS_REGISTRY_NUMBER>
1114-17-6

> <KEGG_COMPOUND_ACCESSION>
C00770

> <METACYC_ACCESSION>
L-IDONATE

$$$$