Mrv1533007131514082D          

 14 13  0  0  0  0            999 V2000
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    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
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  CHG  2  11  -1  13  -1
M  END
> <DATABASE_ID>
FDB030326

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8/c7-1-2(8)3(9)6(14,4(10)11)5(12)13/h2-3,7-9,14H,1H2,(H,10,11)(H,12,13)/p-2

> <INCHI_KEY>
CQIRJDZGDXTXKF-UHFFFAOYSA-L

> <FORMULA>
C6H8O8

> <MOLECULAR_WEIGHT>
208.123

> <EXACT_MASS>
208.023014377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.248412617615774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-(1,2,3-trihydroxypropyl)propanedioate

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.921089693666667

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.816959516726109

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2141399747796084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975232519414714

> <JCHEM_POLAR_SURFACE_AREA>
161.17999999999998

> <JCHEM_REFRACTIVITY>
60.182199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-(1,2,3-trihydroxypropyl)propanedioate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030326

> <GENERIC_NAME>
2-carboxy-L-threo-pentonate

$$$$