Mrv1572004261616092D          

 80 80  0  0  1  0            999 V2000
    5.7750   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2375    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.9039    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
   -0.7145    1.2375    0.0000 O   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
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    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
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.4750    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   11.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   13.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   11.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   13.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   11.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   10.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    9.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    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
    1.4289   -0.8250    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
    2.1434    0.4125    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    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 46 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 40  2  0  0  0  0
 49 41  2  0  0  0  0
 50 42  1  0  0  0  0
 51 43  1  0  0  0  0
 52 44  1  0  0  0  0
 53 45  1  0  0  0  0
 59 37  1  0  0  0  0
 59 40  1  0  0  0  0
 60 38  1  0  0  0  0
 39 61  1  1  0  0  0
 61 41  1  0  0  0  0
 46 62  1  1  0  0  0
 47 63  1  6  0  0  0
 64 54  1  0  0  0  0
 64 55  1  0  0  0  0
 64 56  2  0  0  0  0
 64 62  1  0  0  0  0
 65 57  1  0  0  0  0
 65 58  2  0  0  0  0
 65 60  1  0  0  0  0
 65 63  1  0  0  0  0
 66 11  1  0  0  0  0
 67 13  1  0  0  0  0
 68 17  1  0  0  0  0
 69 18  1  0  0  0  0
 70 20  1  0  0  0  0
 71 21  1  0  0  0  0
 72 24  1  0  0  0  0
 73 25  1  0  0  0  0
 39 74  1  1  0  0  0
 75 42  1  0  0  0  0
 76 43  1  0  0  0  0
 77 44  1  0  0  0  0
 78 45  1  0  0  0  0
 46 79  1  1  0  0  0
 47 80  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM039340

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-18,20-21,24-25,39,42-47,50-53H,3-10,12,14-16,19,22-23,26-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,18-17+,21-20+,25-24+/t39-,42?,43?,44?,45?,46-,47+/m1/s1

> <INCHI_KEY>
UBUOCDTWNIYADQ-DYGYSEGXSA-N

> <FORMULA>
C47H84O16P2

> <MOLECULAR_WEIGHT>
967.121

> <EXACT_MASS>
966.523460621

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
106.85248423771789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
10.090215222000001

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
253.51310000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PIP(22:4(7Z,10Z,13Z,16Z)/16:0)

$$$$