Mrv1652303082008122D          

 16 16  0  0  0  0            999 V2000
    0.3278    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    0.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -0.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -1.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -1.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.1424    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   -0.4096    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6937    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -0.6646    0.0000 O   0  5  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
  2  6  1  0  0  0  0
  5  9  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  7 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  2  14  -1  16  -1
M  END
> <DATABASE_ID>
M2MDB006322

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC1(O)OC(COP([O-])([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2

> <INCHI_KEY>
BGWGXPAPYGQALX-UHFFFAOYSA-L

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.12

> <EXACT_MASS>
258.015166092

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.445679907528756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247455552280461

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.221675286190254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450967575782875

> <JCHEM_POLAR_SURFACE_AREA>
162.57000000000002

> <JCHEM_REFRACTIVITY>
44.9903

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24205

> <GENERIC_NAME>
D-tagatofuranose 6-phosphate

$$$$