Mrv0541 02231222192D          

 59 58  0  0  1  0            999 V2000
   20.0502   -8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3450   -9.3988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6398   -8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7554   -9.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9347   -9.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3450  -10.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4606   -8.9917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8677   -9.6968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0534   -8.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1657   -8.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8709   -8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5761   -8.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2813   -8.9917    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.8741   -9.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9339   -8.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9864   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -9.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -9.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -8.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030   -9.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174   -8.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320   -8.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463   -9.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3610   -8.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -8.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899   -9.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5043   -8.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189   -9.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332   -8.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6478   -9.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3621   -8.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0768   -9.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7911   -8.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5057   -9.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2201   -8.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2199   -8.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1988  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3423  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0568  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7712  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6292  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3437  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0581  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7726  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4871  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2015  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6305  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6305  -11.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2913  -10.0081    0.0000 H   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
 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008347

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[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/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,27,29,33,35,46H,6-8,10,12-13,18-19,24-26,28,30-32,34,36-45H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,29-27-,35-33-/t46-/m1/s1

> <INCHI_KEY>
CTKOMDLXEJUTCO-JWKFCFJESA-N

> <FORMULA>
C48H82NO8P

> <MOLECULAR_WEIGHT>
832.1403

> <EXACT_MASS>
831.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.32985593759315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
9.136894102528252

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
260.48930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008347

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$