Mrv0541 02231222382D          

 63 62  0  0  1  0            999 V2000
   24.5681   -6.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8629   -7.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1577   -6.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2733   -7.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4525   -7.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8629   -8.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784   -6.7818    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.3856   -7.4870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.5713   -6.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6836   -6.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3888   -6.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0940   -6.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7991   -6.7818    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.3920   -7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4518   -5.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5043   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8775   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3065   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7354   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5933   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3078   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0223   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7367   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4512   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1657   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8802   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3091   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0236   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7381   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7381   -5.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8589   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2878   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7168   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4312   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1457   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5747   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2892   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0037   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7181   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4326   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1471   -8.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2905   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0050   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7195   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4339   -8.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1484   -8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1484   -9.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6226   -8.0438    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  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  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 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008613

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,27,29,33,35,50H,6-13,18-19,24-26,28,30-32,34,36-49H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,29-27-,35-33-/t50-/m1/s1

> <INCHI_KEY>
XHYNDSMXBCQTGB-QAZDULRXSA-N

> <FORMULA>
C52H92NO8P

> <MOLECULAR_WEIGHT>
890.2625

> <EXACT_MASS>
889.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.19063000741929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.68

> <JCHEM_LOGP>
11.277090419194918

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060262

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
277.77670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008613

> <GENERIC_NAME>
PC(22:2(13Z,16Z)/22:4(7Z,10Z,13Z,16Z))

$$$$