Mrv0541 02231221562D          

 51 50  0  0  0  0            999 V2000
   16.9857  -11.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5754  -11.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6909  -11.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8702  -11.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805  -12.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960  -11.4764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8032  -12.1816    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.9889  -10.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1012  -11.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8064  -11.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5116  -11.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2167  -11.4764    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.8096  -12.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8694  -10.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9219  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533  -11.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822  -11.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111  -11.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400  -11.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8690  -11.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2979  -11.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0124  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268  -11.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4413  -11.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1557  -11.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1557  -10.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5634  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8464  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1294  -12.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6953  -12.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9782  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612  -12.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5556  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385  -12.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1214  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044  -12.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874  -12.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532  -12.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5362  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188  -12.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843  -12.6978    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  1  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  5  1  0  0  0  0
 32 33  2  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  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  2  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  1  0  0  0  0
  6 34  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007996

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16,18,34,37,41H,6-15,17,19-33,35-36,38-40H2,1-5H3/b18-16-,37-34-

> <INCHI_KEY>
MPQGNHKVOVYEEN-RTVLTNFHSA-N

> <FORMULA>
C42H82NO7P

> <MOLECULAR_WEIGHT>
744.0767

> <EXACT_MASS>
743.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.24647354684694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
9.033786693528256

> <ALOGPS_LOGS>
-7.53

> <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>
226.52220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007996

> <GENERIC_NAME>
PC(16:0/P-18:1(11Z))

$$$$