Mrv0541 02231222332D          

 63 62  0  0  1  0            999 V2000
   18.5770   -7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8718   -7.6211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1666   -7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822   -7.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4614   -7.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8718   -8.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9873   -7.2140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3945   -7.9191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5802   -6.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6925   -6.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3977   -7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1029   -6.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8080   -7.2140    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.4009   -7.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4607   -6.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5132   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7456   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8890   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6036   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0325   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7470   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7470   -6.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5836   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7270   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1560   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5850   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2994   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0139   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7284   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4428   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1573   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1573   -9.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002   -8.2599    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  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 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  2  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>
BMDB0008549

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=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/C52H94NO8P/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/h15,17,21,23,27,29,33,35,39,41,50H,6-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-49H2,1-5H3/b17-15-,23-21-,29-27-,35-33-,41-39-/t50-/m1/s1

> <INCHI_KEY>
IEUHATDGNGNWBM-KZWFSTSESA-N

> <FORMULA>
C52H94NO8P

> <MOLECULAR_WEIGHT>
892.2784

> <EXACT_MASS>
891.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
109.87755409365424

> <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-(docosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
11.639012075861585

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
276.6601

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008549

> <GENERIC_NAME>
PC(22:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$