Mrv0541 08131209082D          

 15 14  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
  2 14  1  6  0  0  0
  3 15  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB000677

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)[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-HRFVKAFMSA-N

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.1235

> <EXACT_MASS>
192.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.250207090584327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,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>
2.3785633515230975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9800693774085065

> <JCHEM_POLAR_SURFACE_AREA>
132.12999999999997

> <JCHEM_REFRACTIVITY>
37.038

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB06511

> <GENERIC_NAME>
2,3-Diketo-L-gulonate

$$$$