Mrv0541 02241201522D          

 13 12  0  0  0  0            999 V2000
   16.2552  -13.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -14.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -14.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -14.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1117  -14.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1117  -15.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -13.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9696  -14.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -15.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -13.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3972  -14.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3972  -16.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -16.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011732

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)

> <INCHI_KEY>
VBUYCZFBVCCYFD-UHFFFAOYSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.301498108280345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6-tetrahydroxy-2-oxohexanoic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-2.4901897010000003

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.707347147009507

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674777431403159

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974510717467533

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
37.6545

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-keto-D-gluconic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011732

> <GENERIC_NAME>
2-Keto-L-gluconate

$$$$