Mrv0541 02231222142D          

 53 52  0  0  1  0            999 V2000
   18.3903  -12.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6851  -12.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9800  -12.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0955  -12.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2748  -12.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6851  -13.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8007  -12.3703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2078  -13.0754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3936  -11.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5058  -11.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2110  -12.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9162  -11.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6214  -12.3703    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.2142  -13.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2740  -11.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3266  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9866  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5590  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9880  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7024  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4169  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8459  -12.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5603  -12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5603  -11.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824  -14.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969  -13.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1114  -14.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8258  -13.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5404  -14.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2548  -14.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693  -13.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838  -14.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3982  -13.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1127  -14.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8272  -13.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5417  -14.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2562  -13.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707  -14.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707  -14.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7297  -13.3572    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  5  1  0  0  0  0
 36 37  2  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  2  0  0  0  0
 43 44  1  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>
BMDB0008263

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13,15,40H,6-12,14,16-39H2,1-5H3/b15-13-/t40-/m1/s1

> <INCHI_KEY>
HUTFJQFEXOTHFG-LLVYEJTBSA-N

> <FORMULA>
C42H82NO8P

> <MOLECULAR_WEIGHT>
760.0761

> <EXACT_MASS>
759.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.05239503589412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
8.641012052528252

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
226.18370000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008263

> <GENERIC_NAME>
PC(20:0/14:1(9Z))

$$$$