ChEBI
  Mrv1652309042000052D          

 16 16  0  0  1  0            999 V2000
   13.1039   -7.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3854   -7.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1039   -8.7653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8224   -7.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6668   -7.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3854   -9.1835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8224   -9.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6474   -7.5259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6668   -8.7653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9597   -7.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854  -10.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4761   -7.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6474   -6.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6474   -8.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597   -9.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363   -7.9555    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  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000556

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1

> <INCHI_KEY>
HXXFSFRBOHSIMQ-FPRJBGLDSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62028301430712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218893458242332

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactose 1 phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04011

> <GENERIC_NAME>
Galactose 1-phosphate

$$$$