Mrv1652304202019332D          

 13 12  0  0  1  0            999 V2000
   16.4459   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1604   -5.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0170   -4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8747   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5892   -5.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0181   -4.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3036   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4459   -4.0009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1604   -4.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7315   -4.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8747   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5892   -4.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3036   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112185

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1

> <INCHI_KEY>
GJQWCDSAOUMKSE-STHAYSLISA-N

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.1235

> <EXACT_MASS>
192.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.881992851747036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.5706350913333333

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.608625314428354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3785633515230993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9800693774085065

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
37.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diketogulonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112185

> <GENERIC_NAME>
Diketogulonic acid

$$$$