Mrv0541 02231219212D          

 11 10  0  0  0  0            999 V2000
   25.4195   -5.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9905   -4.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2774   -4.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7050   -3.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5630   -3.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8484   -5.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4195   -4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1340   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7050   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5630   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8484   -4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022830

> <DATABASE_NAME>
foodb

> <SMILES>
OC(CC(=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
WXSKVKPSMAHCSG-UHFFFAOYSA-N

> <FORMULA>
C5H6O6

> <MOLECULAR_WEIGHT>
162.0975

> <EXACT_MASS>
162.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.76221872205969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-oxopentanedioic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-0.8244217603333331

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.33119390093207

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.449105918946765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8864249286801433

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999998

> <JCHEM_REFRACTIVITY>
30.221199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-oxoglutaric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022830

> <GENERIC_NAME>
4-Hydroxy-2-oxoglutaric acid

$$$$