Mrv1652311081917412D          

 28 28  0  0  0  0            999 V2000
10001.829710000.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.687810000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6878 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4025 9999.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1169 9999.7139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.117010000.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.402410000.9516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8316 9999.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4024 9998.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6876 9998.0654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0997 9997.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9728 9998.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2756 9997.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.976110000.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.976610001.7765    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.153610001.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.690910002.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.565710002.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9749 9999.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2605 9999.7141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8497 9999.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.260010000.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4377 9999.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.402010001.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.118410002.1857    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.705410002.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.835210001.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.531610002.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  1  1  6  0  0  0
  5  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4  9  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  3 19  1  6  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
  2 14  1  1  0  0  0
 14 15  1  0  0  0  0
 25 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  2  0  0  0  0
 24 25  1  0  0  0  0
  7 24  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023378

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1

> <INCHI_KEY>
MRVYFOANPDTYBY-YORTWTKJSA-N

> <FORMULA>
C6H16O18P4

> <MOLECULAR_WEIGHT>
500.0755

> <EXACT_MASS>
499.928709756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02574650822298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3S,4R,5R,6S)-3,4-dihydroxy-2,5,6-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>
0.690027173722024

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.23738624947649356

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023378

> <GENERIC_NAME>
1D-Myo-inositol 1,4,5,6-tetrakisphosphate

$$$$