Mrv1652311081917292D          

 28 28  0  0  0  0            999 V2000
10002.295310001.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.153310001.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.153310000.1794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.8680 9999.7669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.582510000.1794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.582610001.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.867910001.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.868010002.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2972 9999.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2967 9998.9439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1197 9998.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.5823 9998.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7076 9998.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8679 9998.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1531 9998.5308    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.5652 9997.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4382 9998.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7411 9997.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.441510001.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.442010002.2421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.619010002.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.156410002.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.031110002.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4403 9999.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.725910000.1796    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3151 9999.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.725410001.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.903010000.1802    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
  7  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
  5  9  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  4 14  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
  2 19  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 24  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023236

> <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+/m0/s1

> <INCHI_KEY>
MRVYFOANPDTYBY-UZAAGFTCSA-N

> <FORMULA>
C6H16O18P4

> <MOLECULAR_WEIGHT>
500.0755

> <EXACT_MASS>
499.928709756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98651438237012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023236

> <GENERIC_NAME>
D-Myo-inositol 3,4,5,6-tetrakisphosphate

$$$$