Mrv1652303252017072D          

 62 61  0  0  1  0            999 V2000
   17.2546   -4.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3980   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8425   -4.4243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9690   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1125   -4.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3058   -5.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8270   -4.0118    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2395   -4.7262    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.4145   -3.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5415   -3.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2561   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9706   -3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6851   -4.0118    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.2726   -4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2566   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3996   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4702   -5.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8243   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5388   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2532   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9677   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6822   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1112   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8256   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5401   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0176   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7320   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1610   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8755   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5900   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3045   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7334   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4479   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1624   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8769   -5.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5913   -5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5913   -6.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  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
  3 17  1  1  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  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  1  0  0  0  0
 38 39  1  0  0  0  0
 39  1  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  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  2  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 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0096720

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,51H,6-13,18-19,24-25,30-50H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t51-/m1/s1

> <INCHI_KEY>
QZMFOSCFDWPISC-KQHSIIGPSA-N

> <FORMULA>
C52H94NO7P

> <MOLECULAR_WEIGHT>
876.279

> <EXACT_MASS>
875.676790879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
108.79089195735858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trien-1-yloxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
11.657886015194917

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
278.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trien-1-yloxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096720

> <GENERIC_NAME>
PC(O-22:3(10Z,13Z,16Z)/22:3(10Z,13Z,16Z))

$$$$