Mrv0541 02241217062D          

 12  9  0  0  0  0            999 V2000
    0.8032   -0.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -0.6108    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0222    1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6467    1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -0.4007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0222   -1.9845    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  4   3  -1   6  -1  11   1  12   1
M  END
> <DATABASE_ID>
FDB016909

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].[Na+].OC(C(O)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2

> <INCHI_KEY>
HELHAJAZNSDZJO-UHFFFAOYSA-L

> <FORMULA>
C4H4Na2O6

> <MOLECULAR_WEIGHT>
194.0505

> <EXACT_MASS>
193.98032721

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
10.821875917883924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889947

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7190410038171646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
47.8876

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium tartrate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016909

> <GENERIC_NAME>
Sodium tartrate

$$$$