Mrv1652303252017062D          

 60 59  0  0  1  0            999 V2000
   16.9661   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1096   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5541   -3.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6806   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8241   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0174   -4.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5386   -3.1668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9512   -3.8814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1261   -2.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2531   -2.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9676   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6821   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3966   -3.1668    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.9841   -3.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9681   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1111   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1818   -4.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6781   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8215   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5359   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2504   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6794   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3939   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1084   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8228   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5372   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2517   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -3.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -3.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7292   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8726   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5871   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0160   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7305   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4450   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1595   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8739   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5884   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3029   -4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3029   -5.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  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
  3 17  1  1  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  1  1  0  0  0  0
 32 18  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
FDB029448

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,29,31,35,37,49H,6-14,16,18-20,22,24-28,30,32-34,36,38-48H2,1-5H3/b17-15-,23-21-,31-29-,37-35-/t49-/m1/s1

> <INCHI_KEY>
PFSAGEUWPWJOBK-QENZFRSWSA-N

> <FORMULA>
C50H94NO7P

> <MOLECULAR_WEIGHT>
852.2576

> <EXACT_MASS>
851.676790879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
107.0547683528936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
11.492591998528251

> <ALOGPS_LOGS>
-7.55

> <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>
266.5869

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029448

> <GENERIC_NAME>
PC(o-22:0/20:4(8Z,11Z,14Z,17Z))

$$$$