Untitled Document-10
  Mrv0541 02231220372D          

 16 15  0  0  0  0            999 V2000
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    0.7697    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1822    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7697   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4197   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4197   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006328

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@@H](O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6-/m1/s1

> <INCHI_KEY>
ZKLLSNQJRLJIGT-PQLUHFTBSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.74332731544655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-3.3905979233333325

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.208664456329442

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1785942950504693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97450105916879

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tagatose 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006328

> <GENERIC_NAME>
D-Tagatose 1-phosphate

$$$$