Mrv1652303132023222D          

 55 54  0  0  1  0            999 V2000
   17.1051   -6.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3997   -6.6296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6946   -6.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8102   -6.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9893   -6.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3997   -7.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5155   -6.2225    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9227   -6.9276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1083   -5.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2207   -5.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9259   -6.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6312   -5.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3364   -6.2225    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.9292   -6.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9890   -5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0416   -6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8441   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732   -6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7022   -6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4168   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8458   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5603   -6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748   -6.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -7.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -7.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -7.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544   -7.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6835   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3980   -7.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1126   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8271   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5416   -7.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2562   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9706   -7.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6852   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6852   -8.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1693   -7.2586    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  2  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  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  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008017

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,29,31,42H,6-7,9,11-13,15,18,22,24,26-28,30,32-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-,31-29-/t42-/m1/s1

> <INCHI_KEY>
IITWSVMUNFGFQI-MMWBFVNXSA-N

> <FORMULA>
C44H76NO8P

> <MOLECULAR_WEIGHT>
778.0499

> <EXACT_MASS>
777.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.28144424612302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
7.7205410991949215

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680202

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
240.9687000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008017

> <GENERIC_NAME>
PC(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$