Mrv0541 08131209042D          

 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  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  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  5  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
    3.1895    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.2539    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
  8  2  2  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
  3 14  1  6  0  0  0
  4 15  1  6  0  0  0
M  CHG  1  12  -1
M  END
> <DATABASE_ID>
M2MDB000592

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1

> <INCHI_KEY>
RXMWXENJQAINCC-DMTCNVIQSA-M

> <FORMULA>
C6H7O7

> <MOLECULAR_WEIGHT>
191.1156

> <EXACT_MASS>
191.019177578

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.10513295774124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoate

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-2.027202744333333

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.792721942209434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5240306368417036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3278882311562272

> <JCHEM_POLAR_SURFACE_AREA>
134.96

> <JCHEM_REFRACTIVITY>
47.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-diketo-D-gluconate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04062

> <GENERIC_NAME>
2,5-Diketo-D-gluconate

$$$$