Mrv0541 02231221502D          

 47 46  0  0  1  0            999 V2000
   19.0680  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628  -13.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6576  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7732  -13.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9525  -13.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628  -14.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4784  -12.7926    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8855  -13.4977    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.0713  -12.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1835  -12.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8887  -12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5939  -12.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2991  -12.7926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8919  -13.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9517  -11.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0042  -13.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498  -12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643  -13.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787  -12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932  -13.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077  -12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5222  -12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2367  -13.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511  -12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656  -13.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3801  -12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0945  -13.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8090  -12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5235  -13.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380  -12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380  -11.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601  -14.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746  -14.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891  -14.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5035  -14.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2181  -14.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325  -14.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470  -14.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3615  -14.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0759  -14.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7904  -14.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5049  -14.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2193  -14.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9339  -14.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6483  -14.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6483  -15.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9457  -13.7501    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  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 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  1  0  0  0  0
 44 45  1  0  0  0  0
 45  6  1  0  0  0  0
 45 46  2  0  0  0  0
  2 47  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007899

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H70NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,34H,6-11,13,15-33H2,1-5H3/b14-12-/t34-/m1/s1

> <INCHI_KEY>
XQPYHFHTTVXZKL-XBEBLRSGSA-N

> <FORMULA>
C36H70NO8P

> <MOLECULAR_WEIGHT>
675.9167

> <EXACT_MASS>
675.483904733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
81.1098528171247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(9Z)-tetradec-9-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.973600062528253

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
198.57770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007899

> <GENERIC_NAME>
PC(14:1(9Z)/14:0)

$$$$