Mrv0541 02231222352D          

 61 60  0  0  1  0            999 V2000
   19.1958   -9.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4905   -9.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7854   -9.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9009   -9.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0802   -9.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4905  -10.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061   -9.1390    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0132   -9.8441    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1990   -8.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3112   -8.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164   -9.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7216   -8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4268   -9.1390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0196   -9.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0794   -8.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1320   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9354   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6499   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3644   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0789   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5078   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9368   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6513   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3657   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3657   -8.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155  -10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445  -10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7734  -10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2024  -10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9168  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6313  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458  -10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0602  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892  -10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2037  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9182  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6326  -10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3471  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0616  -10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7761  -10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7761  -11.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3385  -10.2242    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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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 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  5  1  0  0  0  0
 38 39  2  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  1  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  2  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  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008572

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h20-23,29,31,35,37,48H,6-19,24-28,30,32-34,36,38-47H2,1-5H3/b22-20-,23-21-,31-29-,37-35-/t48-/m1/s1

> <INCHI_KEY>
UMAICRBPHIYESB-DNBQMDTNSA-N

> <FORMULA>
C50H92NO8P

> <MOLECULAR_WEIGHT>
866.2411

> <EXACT_MASS>
865.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.1870815688198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
11.111796402528253

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
266.34150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008572

> <GENERIC_NAME>
PC(22:1(13Z)/20:3(5Z,8Z,11Z))

$$$$