Mrv0541 02231221532D          

 54 53  0  0  1  0            999 V2000
   17.6256  -12.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9203  -12.6506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2151  -12.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3308  -12.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5099  -12.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9203  -13.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0360  -12.2435    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4432  -12.9488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6289  -11.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7413  -11.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4464  -12.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1518  -11.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8569  -12.2435    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.4497  -12.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5096  -11.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5622  -12.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027  -12.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174  -12.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322  -12.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464  -12.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612  -12.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755  -12.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903  -12.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046  -12.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5080  -12.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2223  -12.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9370  -12.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6514  -12.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3661  -12.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804  -12.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7952  -12.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7952  -11.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2040  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9186  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6331  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0621  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7767  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912  -13.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2057  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2057  -14.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7095  -13.1717    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  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  2  0  0  0  0
 31  5  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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  6  1  0  0  0  0
 52 53  2  0  0  0  0
  2 54  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007950

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,41H,6-7,9,11-13,15,17-19,22,25-40H2,1-5H3/b10-8-,16-14-,21-20-,24-23-/t41-/m1/s1

> <INCHI_KEY>
JSXZJOMDSXRJMT-WRMCHHCUSA-N

> <FORMULA>
C43H78NO8P

> <MOLECULAR_WEIGHT>
768.0551

> <EXACT_MASS>
767.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.06182331656858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
7.999815747528257

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192892

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
234.13450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007950

> <GENERIC_NAME>
PC(15:0/20:4(8Z,11Z,14Z,17Z))

$$$$