Mrv1652305221920122D          

 14 12  0  0  0  0            999 V2000
   -0.2357    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    1.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    0.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -1.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.6124    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
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008112

> <DATABASE_NAME>
foodb

> <SMILES>
OCC(=O)C(O)=O.OC(C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C3H4O4/c2*4-1-2(5)3(6)7/h4H,1H2,(H,6,7);1-2,5H,(H,6,7)

> <INCHI_KEY>
GOSADFBTWDYNFL-UHFFFAOYSA-N

> <FORMULA>
C6H8O8

> <MOLECULAR_WEIGHT>
208.1229

> <EXACT_MASS>
208.021917232

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
8.190684232482994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-oxopropanoic acid; 3-hydroxy-2-oxopropanoic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.7513740926666667

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.009350701452298

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5681387148679744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393691120437987

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
19.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxypyruvic acid; tartronate semialdehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008112

> <GENERIC_NAME>
3-Hydroxy-2-oxopropanoic acid

$$$$