Mrv0541 02231222222D          

 53 52  0  0  0  0            999 V2000
   18.4886   -9.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7834  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0782   -9.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1938  -10.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3730  -10.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7834  -10.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8989   -9.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3061  -10.4040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4918   -8.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6041   -9.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3093   -9.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0145   -9.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7196   -9.6988    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3125  -10.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3723   -8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4248  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2283  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8007   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2296   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9441  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6586   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6586   -8.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0663  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3493  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6322  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9151  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1981  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4811  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7640  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0584  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6242  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1901  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4731  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215  -11.3282    0.0000 C   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  0  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
  6 38  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008390

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,36,39,43H,6-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b22-20-,25-24-,31-29-,39-36-

> <INCHI_KEY>
CMAADAYMDIZIOR-YDGSBDHOSA-N

> <FORMULA>
C44H82NO7P

> <MOLECULAR_WEIGHT>
768.0981

> <EXACT_MASS>
767.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.4804281435552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
9.199080710194918

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757927944

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
237.95740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008390

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/P-16:0)

$$$$