Mrv1652306222023502D          

 34 34  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
 21  3  1  0  0  0  0
  4 22  1  6  0  0  0
  5 23  1  6  0  0  0
 24  6  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  2  0  0  0  0
 25 21  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  2  0  0  0  0
 26 22  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  2  0  0  0  0
 27 23  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 24  1  0  0  0  0
  1 29  1  1  0  0  0
  2 30  1  6  0  0  0
 31  3  1  0  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
 34  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022398

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1

> <INCHI_KEY>
CIPFCGZLFXVXBG-FTSGZOCFSA-N

> <FORMULA>
C6H16O18P4

> <MOLECULAR_WEIGHT>
500.0755

> <EXACT_MASS>
499.928709756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12519601468364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-4.2762737773333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
0.7848026366757583

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.327036362811262

> <JCHEM_POLAR_SURFACE_AREA>
307.49999999999994

> <JCHEM_REFRACTIVITY>
79.26659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,4S,5S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022398

> <GENERIC_NAME>
Inositol 1,3,4,5-tetraphosphate

$$$$