Mrv1652310011601082D          

 44 44  0  0  1  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  1  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 29  2  1  0  0  0  0
  8 30  1  1  0  0  0
  9 31  1  1  0  0  0
 32 10  1  0  0  0  0
 33  7  1  0  0  0  0
 34 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 20  2  0  0  0  0
 34 30  1  0  0  0  0
 35 21  1  0  0  0  0
 35 22  1  0  0  0  0
 35 23  2  0  0  0  0
 35 31  1  0  0  0  0
 36 24  1  0  0  0  0
 36 25  1  0  0  0  0
 36 26  2  0  0  0  0
 36 32  1  0  0  0  0
 37 27  1  0  0  0  0
 37 28  2  0  0  0  0
 37 29  1  0  0  0  0
 37 33  1  0  0  0  0
  3 38  1  1  0  0  0
  5 39  1  1  0  0  0
  6 40  1  6  0  0  0
 41  7  1  0  0  0  0
  8 42  1  6  0  0  0
  9 43  1  6  0  0  0
 44 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004249

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](COP(O)(=O)OC1([H])[C@]([H])(O)[C@]([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@]([H])(OP(O)(O)=O)[C@@]1([H])O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O22P4/c12-4(13)1-3(11(16)17)2-29-37(27,28)33-7-5(14)8(30-34(18,19)20)10(32-36(24,25)26)9(6(7)15)31-35(21,22)23/h3,5-10,14-15H,1-2H2,(H,12,13)(H,16,17)(H,27,28)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)/t3-,5+,6+,7?,8-,9+,10?/m1/s1

> <INCHI_KEY>
XDRKXHFFISPRNM-WYWRSGASSA-N

> <FORMULA>
C11H22O22P4

> <MOLECULAR_WEIGHT>
630.17

> <EXACT_MASS>
629.95532034

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26479269112407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-4.516003831666667

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-9

> <JCHEM_PKA>
0.8772449321621929

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.38157215991135063

> <JCHEM_POLAR_SURFACE_AREA>
371.1000000000001

> <JCHEM_REFRACTIVITY>
105.37379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[({[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy(hydroxy)phosphoryl}oxy)methyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004249

> <GENERIC_NAME>
Phosphatidylinositol-3,4,5-trisphosphate

> <SYNONYMS>
Phosphatidylinositol-3,4,5-trisphosphate; Phosphatidylinositol-3,4,5-trisphosphic acid

$$$$