Mrv0541 05141213382D          
 
 13 12  0  0  1  0            999 V2000
    9.3227   -9.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372   -9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7517   -9.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4662   -9.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1806   -9.6527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8952   -9.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6096   -9.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3241   -9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662   -8.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1806  -10.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7517  -10.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8952   -8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6096  -10.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  3 11  1  6  0  0  0
  6 12  1  6  0  0  0
  7 13  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000609

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](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)/t2-,3-,4+,5+/m1/s1

> <INCHI_KEY>
RGHNJXZEOKUKBD-MBMOQRBOSA-N

> <FORMULA>
C6H12O7

> <MOLECULAR_WEIGHT>
196.1553

> <EXACT_MASS>
196.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.14397169483449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.09

> <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>
138.45000000000002

> <JCHEM_REFRACTIVITY>
38.271

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-mannonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04101

> <GENERIC_NAME>
D-Mannonate

$$$$