Mrv0541 02231220542D          
 
 16 16  0  0  1  0            999 V2000
   13.0294   -8.8963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6920   -8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2794   -9.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2456   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3623   -8.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1048   -9.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7909  -10.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6323   -9.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7939   -8.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0526   -9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895  -10.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -9.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5600   -8.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852   -9.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106   -8.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068  -10.0095    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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000700

> <DATABASE_NAME>
M2MDB

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

> <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)/t3-,4+,5+,6?/m1/s1

> <INCHI_KEY>
BGWGXPAPYGQALX-OEXCPVAWSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.04932241998269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247455552280457

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.221675286190254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450967575782875

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
47.23369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tagatose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB06873

> <GENERIC_NAME>
D-Tagatose 6-phosphate

$$$$