Mrv0541 03281500442D          

 11 11  0  0  0  0            999 V2000
   -1.0602    0.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.8489    0.0000 O   0  0  0  0  0  0  0  0  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
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 11  1  0  0  0  0
  5 10  1  0  0  0  0
  4  8  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006328

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1OC(O)(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3-4(8)5(9)6(10,2-7)11-3/h3-5,7-10H,2H2,1H3

> <INCHI_KEY>
CJJCPDZKQKUXSS-UHFFFAOYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.421866374225411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.7110893513333336

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.770991544955194

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.286541504697956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4509112110442075

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.817099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24211

> <GENERIC_NAME>
L-rhamnulofuranose

$$$$