Mrv0541 04061512252D          

 13 12  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
    1.0460    1.4289    0.0000 O   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
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    2.6664    0.0000 O   0  0  0  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
    3.9039    0.6039    0.0000 O   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
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
M2MDB006346

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC(O)C(O)C(O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1

> <INCHI_KEY>
RGHNJXZEOKUKBD-UHFFFAOYSA-M

> <FORMULA>
C6H11O7

> <MOLECULAR_WEIGHT>
195.148

> <EXACT_MASS>
195.051026274

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.549811649480667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexanoate

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.1081

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxyhexanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24229

> <GENERIC_NAME>
D-altronate

$$$$