Ketcher 05011509022D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  1     0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  3  8  1  6     0  0
  3  4  1  0     0  0
  4  9  1  1     0  0
  2  5  1  0     0  0
  5 11  1  1     0  0
  4  6  1  0     0  0
  5  6  1  0     0  0
  6 10  1  1     0  0
 12 11  1  0     0  0
 13 11  2  0     0  0
M  CHG  1  12  -1
M  END
> <ID>
CHEBI:85312

> <NAME>
beta-D-galacturonate

> <DEFINITION>
A D-galactopyranuronate that has ? configuration at the anomeric centre.

> <STAR>
3

> <SYNONYM>
beta-D-galacturonate

> <IUPAC_NAME>
beta-D-galactopyranuronate

> <FORMULA>
C6H9O7

> <MASS>
193.13200

> <MONOISOTOPIC_MASS>
193.03538

> <CHARGE>
-1

> <SMILES>
O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O

> <INCHI>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6+/m0/s1

> <INCHIKEY>
AEMOLEFTQBMNLQ-DTEWXJGMSA-M

> <REAXYS_REGISTRY_NUMBER>
5747264

> <METACYC_ACCESSION>
CPD-12524

$$$$