PC(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
  Mrv1652304032007392D          

 53 52  0  0  0  0            999 V2000
   17.2904  -10.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5851  -10.5970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8800  -10.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9955  -10.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1748  -10.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5851  -11.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7007  -10.1899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1079  -10.8951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2936   -9.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4058   -9.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1110  -10.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8162   -9.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5214  -10.1899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1142  -10.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1740   -9.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2266  -10.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4603  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7461  -10.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0320  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3179  -10.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6038  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8896  -10.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614  -10.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7473  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332  -10.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049  -10.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767  -10.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626  -10.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484  -10.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8707  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8707  -12.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565  -11.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4424  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7283  -11.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0142  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4750  -11.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7609  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9359  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2218  -11.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686  -11.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153  -11.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621  -11.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480  -11.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0062815

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-/t43-/m1/s1

> <INCHI_KEY>
YHSSHPWVFALMBA-IARQOZKNSA-N

> <FORMULA>
C44H80NO7P

> <MOLECULAR_WEIGHT>
766.098

> <EXACT_MASS>
765.567240918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.52364342796923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
8.46325835186159

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479243526

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001480159994

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
240.09750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062815

> <GENERIC_NAME>
PC(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$