Mrv1652305221922472D          

 57 56  0  0  1  0            999 V2000
   10.8096   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7442   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    7.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1559    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6353   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2648    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8726   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7636    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0010    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0663    3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8920    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1293    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215    4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2577    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    4.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6039    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412    2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4248    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    5.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    3.0241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4830    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    6.7175    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    4.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    5.7919    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7203    3.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    5.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    4.9742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    3.5273    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  1  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  2  0  0  0  0
 16 18  1  4  0  0  0
 17 19  1  4  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 23  1  4  0  0  0
 24 21  2  0  0  0  0
 25 23  1  0  0  0  0
 24 26  1  4  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 27 29  1  4  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  2  0  0  0  0
 34 32  1  0  0  0  0
 33 35  1  4  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 40  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 38  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 45  2  0  0  0  0
 49 46  2  0  0  0  0
 52 42  1  0  0  0  0
 52 45  1  0  0  0  0
 53 41  1  0  0  0  0
 54 43  1  0  0  0  0
 44 55  1  1  0  0  0
 55 46  1  0  0  0  0
 56 50  2  0  0  0  0
 56 51  1  0  0  0  0
 56 53  1  0  0  0  0
 56 54  1  0  0  0  0
 44 57  1  1  0  0  0
M  CHG  2  47   1  51  -1
M  END
> <DATABASE_ID>
FDB025337

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27,31,33,44H,6-13,18-19,23,26,28-30,32,34-43H2,1-5H3/t44-/m1/s1

> <INCHI_KEY>
ZZSZQATYGVHNLZ-USYZEHPZSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.7277488424726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
8.609678429194922

> <ALOGPS_LOGS>
-7.44

> <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>
250.17069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025337

> <GENERIC_NAME>
PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

$$$$