Mrv1652303132023222D          

 55 54  0  0  1  0            999 V2000
   18.0564   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3512   -8.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6460   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7616   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9409   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3512   -9.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4668   -7.9801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8739   -8.6852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.0597   -7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1719   -7.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8771   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5823   -7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2875   -7.9801    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.8803   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9401   -7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9926   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3685   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0829   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7974   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5119   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2264   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2264   -7.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7775   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499   -9.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7789   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4933   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2078   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9223   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6367   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6367  -10.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0814   -8.8688    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
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 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  2  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  5  1  0  0  0  0
 30 31  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 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  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>
BMDB0007923

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,25,27,31,33,42H,6-12,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1

> <INCHI_KEY>
KFMGBOJDAOKOJL-OBYOARCJSA-N

> <FORMULA>
C44H76NO8P

> <MOLECULAR_WEIGHT>
778.0499

> <EXACT_MASS>
777.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.42542989783063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.43

> <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>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692035

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
240.96870000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007923

> <GENERIC_NAME>
PC(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$