Mrv0541 02231222202D          

 61 60  0  0  1  0            999 V2000
   21.5529   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8477   -8.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1425   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2581   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4374   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8477   -9.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9632   -7.9801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3704   -8.6852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.5561   -7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6684   -7.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3736   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0788   -7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7840   -7.9801    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.3768   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4366   -7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4891   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -8.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -7.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768   -8.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -7.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347   -7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -8.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637   -7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5780   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2926   -8.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0070   -7.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7215   -8.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359   -7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1505   -8.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8648   -7.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5795   -8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2938   -7.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0084   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7228   -7.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7226   -7.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4161   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1305   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5595   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2739   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9885   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7029   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4174   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8463   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2753   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9898   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7043   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4188   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1332   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1332  -10.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6761   -9.0849    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  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  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  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
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008348

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,48H,6-14,16,18-20,22,24-47H2,1-5H3/b17-15-,23-21-/t48-/m1/s1

> <INCHI_KEY>
GGBMXULOGOMRJY-HHITYQTISA-N

> <FORMULA>
C50H96NO8P

> <MOLECULAR_WEIGHT>
870.2729

> <EXACT_MASS>
869.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
109.66097535352142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
11.835639715861586

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
264.10830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008348

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/22:0)

$$$$