Mrv0541 02231222262D          

 61 60  0  0  1  0            999 V2000
   21.9340  -10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2288  -11.1228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5236  -10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6392  -11.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8185  -11.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2288  -11.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3444  -10.7157    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7515  -11.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.9373  -10.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0495  -10.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7547  -10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4599  -10.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1651  -10.7157    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.7579  -11.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8177   -9.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8702  -11.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289  -11.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433  -10.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579  -11.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723  -10.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3869  -11.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1012  -10.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8158  -10.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5301  -11.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448  -10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591  -10.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6737  -11.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3881  -10.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1027  -10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8170  -11.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5316  -10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2459  -10.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606  -11.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6749  -10.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3895  -11.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1039  -10.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1037   -9.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2248  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9392  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5116  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2261  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3696  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7985  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5130  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9419  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6564  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3709  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0854  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7999  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5143  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5143  -13.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9969  -11.7092    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  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  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>
BMDB0008446

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H92NO8P/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/h15,17,21,23,28,30,34,36,48H,6-14,16,18-20,22,24-27,29,31-33,35,37-47H2,1-5H3/b17-15-,23-21-,30-28-,36-34-/t48-/m1/s1

> <INCHI_KEY>
CVECNRQDBOYLEX-YUDFJFIPSA-N

> <FORMULA>
C50H92NO8P

> <MOLECULAR_WEIGHT>
866.2411

> <EXACT_MASS>
865.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
106.7355852619585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
11.111796402528253

> <ALOGPS_LOGS>
-7.53

> <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>
266.34150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008446

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/22:0)

$$$$