Mrv1572004261619202D          

 68 67  0  0  1  0            999 V2000
    1.6796   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6835   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -5.0309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -4.2059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -4.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -5.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 38  2  0  0  0  0
 42 40  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 39  1  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 48 46  2  0  0  0  0
 51 41  1  0  0  0  0
 51 43  1  0  0  0  0
 52 42  1  0  0  0  0
 53 44  1  0  0  0  0
 45 54  1  1  0  0  0
 54 46  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56  8  1  0  0  0  0
 57 10  1  0  0  0  0
 58 14  1  0  0  0  0
 59 16  1  0  0  0  0
 60 17  1  0  0  0  0
 61 19  1  0  0  0  0
 62 20  1  0  0  0  0
 63 22  1  0  0  0  0
 64 25  1  0  0  0  0
 65 27  1  0  0  0  0
 66 38  1  0  0  0  0
 67 41  1  0  0  0  0
 45 68  1  1  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM040087

> <DATABASE_NAME>
chemdb

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

> <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-DQUMMKRJSA-N

> <FORMULA>
C46H82NO7P

> <MOLECULAR_WEIGHT>
792.136

> <EXACT_MASS>
791.582890982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
98.63066043696807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]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>
94.12000000000002

> <JCHEM_REFRACTIVITY>
249.39260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$