Mrv0541 02231219552D          

 38 38  0  0  1  0            999 V2000
   11.7242   -5.8018    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5492  -10.0887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -9.3742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -8.6597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117   -6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7867   -7.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -7.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367   -5.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097   -5.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347   -9.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637  -10.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -8.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867  -10.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4847   -9.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9137   -8.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4387   -6.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367  -10.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -2.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5492   -8.6597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7242   -8.6597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9617   -7.9452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7242   -7.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3117   -7.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5492   -7.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9617   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742   -4.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9617   -3.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -4.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -5.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 19  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
 28  5  1  1  0  0  0
 25  6  1  6  0  0  0
 26  7  1  1  0  0  0
 27  8  1  1  0  0  0
 29  9  1  1  0  0  0
 30 10  1  6  0  0  0
 11 31  1  0  0  0  0
 23 34  1  0  0  0  0
 24 34  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 35 32  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023351

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC(COP(O)(=O)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]1O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O22P4/c1-4(13)29-6(30-5(2)14)3-28-38(26,27)34-9-7(15)10(31-35(17,18)19)12(33-37(23,24)25)11(8(9)16)32-36(20,21)22/h6-12,15-16H,3H2,1-2H3,(H,26,27)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9-,10+,11-,12-/m0/s1

> <INCHI_KEY>
RQQIRMLGKSPXSE-UQPICLANSA-N

> <FORMULA>
C12H24O22P4

> <MOLECULAR_WEIGHT>
644.2008

> <EXACT_MASS>
643.9709685

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5068388936121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-4.070388187666666

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.8749172009244854

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3804049912223664

> <JCHEM_PKA_STRONGEST_BASIC>
-3.689092103968366

> <JCHEM_POLAR_SURFACE_AREA>
349.09999999999997

> <JCHEM_REFRACTIVITY>
109.37409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4S,5R,6S)-3-{[2,2-bis(acetyloxy)ethoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023351

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

$$$$