Mrv1652309162005002D          

 16 16  0  0  0  0            999 V2000
   -1.4283   -1.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -2.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7157   -0.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0011   -1.3865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7132   -0.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7133   -0.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012    0.2635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0011    1.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.0883    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    1.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  1  1  6  0  0  0
  7  4  1  1  0  0  0
  8  3  1  6  0  0  0
  9  2  1  6  0  0  0
 10 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 12  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023090

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
INAPMGSXUVUWAF-XCMZKKERSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.53237129725031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.9055756833333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.194111788919007

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813019693807

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
46.64789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023090

> <GENERIC_NAME>
Inositol phosphate

$$$$