Mrv0541 02231222002D          

 57 56  0  0  1  0            999 V2000
   18.6359  -11.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9307  -11.4809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2255  -11.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3411  -11.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5204  -11.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9307  -12.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0463  -11.0738    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4534  -11.7790    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6391  -10.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7514  -10.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4566  -11.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1618  -10.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8670  -11.0738    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.4598  -11.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5196  -10.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5721  -11.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743  -11.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032  -11.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322  -11.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612  -11.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0901  -11.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190  -11.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2336  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9480  -11.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6625  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3770  -11.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0914  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8059  -11.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8059  -10.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7859  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9294  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6438  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3583  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0728  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7872  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5017  -12.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2162  -12.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2162  -13.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6609  -12.0313    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008050

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=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/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,44H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-/t44-/m1/s1

> <INCHI_KEY>
ZMNDHWFRGYCJKG-UQIQIHEKSA-N

> <FORMULA>
C46H82NO8P

> <MOLECULAR_WEIGHT>
808.1189

> <EXACT_MASS>
807.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.4425032496026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
8.971600085861589

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
249.0541000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008050

> <GENERIC_NAME>
PC(18:0/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$