Mrv0541 02231221512D          

 53 52  0  0  1  0            999 V2000
   17.8698   -9.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1646  -10.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4595   -9.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5750  -10.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543  -10.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1646  -10.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2802   -9.6693    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6873  -10.3745    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.8731   -8.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9853   -9.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6905   -9.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3957   -9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1009   -9.6693    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.6937  -10.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7535   -8.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8061  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1819   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8964  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6108   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3254  -10.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0398   -9.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0398   -8.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3053  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4488  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1633  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8777  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5922  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3067  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0212  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7356  -10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501  -11.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501  -12.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7769  -10.4992    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  2  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  1  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  5  1  0  0  0  0
 30 31  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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007917

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,40H,6-7,9,11-12,17-18,21,24-39H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-/t40-/m1/s1

> <INCHI_KEY>
FMCBOMUXXLDCEC-NEBVRQHBSA-N

> <FORMULA>
C42H74NO8P

> <MOLECULAR_WEIGHT>
752.0126

> <EXACT_MASS>
751.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.31317373518849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
7.193325425861589

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192927

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
230.65010000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007917

> <GENERIC_NAME>
PC(14:1(9Z)/20:4(8Z,11Z,14Z,17Z))

$$$$