Mrv0541 02231222262D          

 61 60  0  0  1  0            999 V2000
   24.7744   -8.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0691   -8.7211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3640   -8.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4795   -8.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6588   -8.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0691   -9.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1847   -8.3140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5918   -9.0191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.7776   -7.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8898   -7.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5950   -8.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3002   -7.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0054   -8.3140    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.5982   -9.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6580   -7.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7106   -8.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   -8.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -8.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7982   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5126   -8.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272   -8.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9415   -8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6561   -8.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3705   -8.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0851   -8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7995   -8.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5140   -8.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2284   -8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9430   -8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6573   -8.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3719   -8.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0863   -8.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8009   -8.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5153   -8.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2299   -8.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9442   -8.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9440   -7.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7796   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4941   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9230   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6375   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3520   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0664   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4954   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2099   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9244   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6388   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3533   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7823   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6402   -9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3547   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3547  -10.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7110   -9.5170    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  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  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  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  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>
BMDB0008450

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-,39-37-/t48-/m1/s1

> <INCHI_KEY>
XWLLJQQNSJHASH-ITHLTLCDSA-N

> <FORMULA>
C50H82NO8P

> <MOLECULAR_WEIGHT>
856.1617

> <EXACT_MASS>
855.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.16175037909599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
9.302188119194923

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063968178

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745896892220329

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
271.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008450

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

$$$$