Mrv0541 02231222472D          

 61 60  0  0  1  0            999 V2000
   23.7646   -7.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0592   -7.9851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3541   -7.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   -7.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6488   -7.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0592   -8.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1750   -7.5780    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.5822   -8.2831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.7678   -6.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8801   -7.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5854   -7.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2906   -7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9959   -7.5780    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.5887   -8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6485   -6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7011   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2164   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6455   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3599   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0745   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7890   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5036   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2180   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9326   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6471   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3616   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0761   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7907   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5052   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2198   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9343   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9343   -6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4831   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6267   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3413   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0558   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7703   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4849   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1993   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9139   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6284   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3430   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0575   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7721   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4866   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2011   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9157   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6301   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3447   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3447  -10.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8288   -8.8106    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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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  2  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  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>
BMDB0008740

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H80NO8P/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/h8-11,14-17,20-23,25,27,29-32,36,38,48H,6-7,12-13,18-19,24,26,28,33-35,37,39-47H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,38-36-/t48-/m1/s1

> <INCHI_KEY>
MGQRQGIFWVBORI-KZIFFZJHSA-N

> <FORMULA>
C50H80NO8P

> <MOLECULAR_WEIGHT>
854.1459

> <EXACT_MASS>
853.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.68953034268475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
8.940266462528257

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064424995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745888111581454

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
273.0411000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008740

> <GENERIC_NAME>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z))

$$$$