Mrv1533006041518052D          
 
 13 13  0  0  1  0            999 V2000
   15.8168   -9.2297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5680   -9.9930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1329   -8.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3969   -8.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5696   -9.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7358   -9.9930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0516  -10.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4699   -9.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1498   -8.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2522  -10.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6825   -8.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1851   -9.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6720   -8.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  4  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  1  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004496

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC1(O)O[C@@H]([C@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3-,4-,6?/m0/s1

> <INCHI_KEY>
PTCIWUZVDIQTOW-QNZBUJBTSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.139

> <EXACT_MASS>
194.042652662

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.270607105420353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-2.43772478

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.293837709571788

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2075926902424245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4512934738287333

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
36.2282

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23816

> <GENERIC_NAME>
D-Tagaturonate

$$$$