Mrv0541 02231222202D          

 54 53  0  0  1  0            999 V2000
   18.2150  -10.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5096  -10.5978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8045  -10.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9201  -10.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0992  -10.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5096  -11.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254  -10.1907    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0326  -10.8959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.2182   -9.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3306   -9.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0358  -10.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7410   -9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4463  -10.1907    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0390  -10.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0989   -9.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1515  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6684  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3830  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0975  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8121  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5266  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2411  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9556  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6702  -10.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3846  -10.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3846   -9.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025  -11.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172  -11.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319  -11.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463  -11.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6609  -11.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754  -11.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900  -11.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8044  -11.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5077  -11.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2221  -11.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367  -11.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512  -11.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3658  -11.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802  -11.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7950  -11.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7950  -12.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2400  -11.0795    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  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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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  2  0  0  0  0
 52  6  1  0  0  0  0
  2 54  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008363

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h20-21,23-24,27,29,41H,6-19,22,25-26,28,30-40H2,1-5H3/b21-20-,24-23-,29-27-/t41-/m1/s1

> <INCHI_KEY>
CWPIHLOOVWJHLK-HEQWELKFSA-N

> <FORMULA>
C43H80NO8P

> <MOLECULAR_WEIGHT>
770.071

> <EXACT_MASS>
769.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.84940688079885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
8.361737404194919

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
233.01790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008363

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/15:0)

$$$$