Mrv1652303252017072D          

 60 59  0  0  1  0            999 V2000
   16.6085   -3.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7519   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964   -3.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3229   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4665   -3.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6597   -4.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1809   -3.5744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.5935   -4.2889    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7684   -2.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8955   -3.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6100   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3245   -3.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0390   -3.5744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.6265   -4.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6105   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7535   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8242   -4.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0347   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1782   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6071   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7506   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4650   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1795   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8940   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991   -4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281   -4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715   -4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0860   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5149   -4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2294   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9439   -4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6583   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3729   -4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0873   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8018   -4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5163   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2307   -4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452   -5.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452   -5.9600    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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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  1  0  0  0  0
 39  1  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  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  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>
FDB029454

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COCCCCCCCCCCCC\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\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/h14-17,20-23,49H,6-13,18-19,24-48H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t49-/m1/s1

> <INCHI_KEY>
HPSRKNJYXDLBIH-JBRXIROJSA-N

> <FORMULA>
C50H94NO7P

> <MOLECULAR_WEIGHT>
852.2576

> <EXACT_MASS>
851.676790879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
107.11120311679451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dien-1-yloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
11.492591998528251

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
266.5869

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dien-1-yloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029454

> <GENERIC_NAME>
PC(o-22:2(13Z,16Z)/20:2(11Z,14Z))

$$$$