Mrv1652304202021142D          

 56 55  0  0  1  0            999 V2000
   20.9470   -5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2417   -5.5369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5365   -5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6522   -5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8312   -5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3574   -5.1298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7646   -5.8350    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9502   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0626   -4.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7678   -5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4731   -4.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1783   -5.1298    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.7711   -5.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8310   -4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8835   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5576   -6.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9032   -5.9597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1141   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3970   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6799   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9628   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2457   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8114   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1058   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3887   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6716   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2374   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8032   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339   -5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5541   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9832   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6978   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4122   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5558   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2704   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9849   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6994   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4140   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1285   -6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8430   -6.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8430   -7.4134    0.0000 O   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  2 16  1  6  0  0  0
  2 17  1  1  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
  5 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  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  2  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 16  1  0  0  0  0
 55 56  2  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0011287

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(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/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,41-38-/t45-/m1/s1

> <INCHI_KEY>
HPXHHJRUVZWLFU-BKTRUPHPSA-N

> <FORMULA>
C46H82NO7P

> <MOLECULAR_WEIGHT>
792.1195

> <EXACT_MASS>
791.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.54441512023216

> <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-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
9.364374726861588

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587824

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
249.39260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011287

> <GENERIC_NAME>
PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z))

$$$$