23687319
  -OEChem-04262409542D

 20 19  0     1  0  0  0  0  0999 V2000
    2.0000   -2.1672    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    0.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.1890    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0392    2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    0.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3669    0.0981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6270    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772   -0.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    0.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313    2.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -0.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  9  3  1  1  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23687319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOCAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgCIAIBQAAIACAAgIAAAAAFAAEgREBYAAAQAQAAF4AAHAADCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furyl]-2-hydroxy-ethanolate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furanyl]-2-hydroxyethanolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2<I>R</I>)-2-[(2<I>R</I>)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydroxyethanolate

> <PUBCHEM_IUPAC_NAME>
sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydroxyethanolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2R)-2-[(2R)-4,5-bis(oxidanyl)-3-oxidanylidene-furan-2-yl]-2-oxidanyl-ethanolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-keto-2-furyl]-2-hydroxy-ethanolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,8,10-11H,1H2;/q-1;+1/t2-,5-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QNSCGSPRKIPKTN-RKJRWTFHSA-N

> <PUBCHEM_EXACT_MASS>
198.01403222

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7NaO6

> <PUBCHEM_MOLECULAR_WEIGHT>
198.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=O)C(=C(O1)O)O)O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H]([C@@H]1C(=O)C(=C(O1)O)O)O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.01403222

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  3  5
8  14  5

$$$$