Mrv0541 02231222202D          

 53 52  0  0  0  0            999 V2000
   20.6982   -9.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9930   -9.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2879   -9.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4034   -9.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5827   -9.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9930  -10.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1085   -9.4532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5157  -10.1583    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.7014   -8.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8137   -9.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5189   -9.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2241   -9.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9292   -9.4532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.5221  -10.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5818   -8.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6344   -9.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -9.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -9.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -9.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -9.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512   -9.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655   -9.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5801   -9.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944   -9.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091   -9.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7234   -9.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380   -9.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1524   -9.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8669   -9.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5813   -9.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2959   -9.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0102   -9.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7248   -9.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4392   -9.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1538   -9.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8681   -9.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8679   -8.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2759  -11.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5589  -11.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8419  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1248  -11.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4078  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6907  -11.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9737  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2681  -11.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8339  -11.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3999  -11.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6828  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657  -11.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2487  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313  -11.0825    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  2  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  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
 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>
BMDB0008357

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO7P/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/h14,16,20,22,36,39,43H,6-13,15,17-19,21,23-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,39-36-

> <INCHI_KEY>
KXKCEQLFMBHBOP-FOWUIZIDSA-N

> <FORMULA>
C44H84NO7P

> <MOLECULAR_WEIGHT>
770.114

> <EXACT_MASS>
769.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.16376913862146

> <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-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
9.56100236686159

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
236.84080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008357

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/P-16:0)

$$$$