Mrv0541 02231222422D          

 61 60  0  0  1  0            999 V2000
   25.0906   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3852   -8.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6801   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7957   -8.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9748   -8.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3852   -9.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5010   -8.0396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9082   -8.7448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.0938   -7.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2062   -7.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9114   -8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6166   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3219   -8.0396    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.9147   -8.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9745   -7.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0271   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3988   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1133   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8278   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2569   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9714   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4005   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1150   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8296   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5440   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9731   -8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6877   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4022   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1167   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8313   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5458   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2603   -8.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2603   -7.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0947   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8091   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5237   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3818   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8109   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5254   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2399   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9544   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6690   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3835   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0981   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8126   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5271   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2417   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9561   -9.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6707   -9.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6707  -10.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1744   -9.2428    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  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  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>
BMDB0008675

> <DATABASE_NAME>
bmdb

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

> <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/h9,11,14-17,20-23,25,27,29-32,35-38,48H,6-8,10,12-13,18-19,24,26,28,33-34,39-47H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-,38-36-/t48-/m1/s1

> <INCHI_KEY>
LDJUKDLCGHOIDY-GGIRZLLVSA-N

> <FORMULA>
C50H80NO8P

> <MOLECULAR_WEIGHT>
854.1459

> <EXACT_MASS>
853.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.9602115567281

> <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)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
8.940266462528257

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855057206442282

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745946280176461

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
273.0411000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008675

> <GENERIC_NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$