Mrv0541 02231222182D          

 55 54  0  0  0  0            999 V2000
   19.2252   -9.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5200  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8148   -9.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9304  -10.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1097  -10.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5200  -11.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6355   -9.8167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0427  -10.5218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2284   -9.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3407   -9.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0459   -9.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7511   -9.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.8167    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0491  -10.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1089   -8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1614  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9649  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6794   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8228  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5373   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2518  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9663   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6807  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3952   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3952   -8.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8029  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0859  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3688  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6518  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9347  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2177  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5006  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7950  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3608  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9268  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411  -11.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236  -11.0380    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  0  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  1  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
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
  6 38  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008326

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,38,41,45H,6-16,18,21,23-37,39-40,42-44H2,1-5H3/b19-17-,22-20-,41-38-

> <INCHI_KEY>
GPIWPHYJALFISW-ROVYERRASA-N

> <FORMULA>
C46H88NO7P

> <MOLECULAR_WEIGHT>
798.1672

> <EXACT_MASS>
797.629840687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.09371208398662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(11Z)-icos-11-enoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
10.450139696861589

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
246.04280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008326

> <GENERIC_NAME>
PC(20:1(11Z)/P-18:1(11Z))

$$$$