Mrv2104 03112211552D          

 10  9  0  0  0  0            999 V2000
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
M  CHG  2   8  -1  10  -1
M  END
> <DATABASE_ID>
PHUB002333

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2

> <INCHI_KEY>
FEWJPZIEWOKRBE-UHFFFAOYNA-L

> <FORMULA>
C4H4O6

> <MOLECULAR_WEIGHT>
148.071

> <EXACT_MASS>
148.001885009

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9968074282603094

> <JCHEM_AVERAGE_POLARIZABILITY>
10.769776884550005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439461

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
47.8876

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tartrate

> <JCHEM_VEBER_RULE>
0

$$$$