Mrv0541 02231221512D          

 55 54  0  0  1  0            999 V2000
   18.5181   -7.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128   -8.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1077   -7.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2232   -8.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4025   -8.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128   -9.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9284   -7.7935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3356   -8.4986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5213   -7.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336   -7.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387   -7.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0439   -7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   -7.7935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3419   -8.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4017   -6.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4543   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1156   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8301   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2590   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9736   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -6.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8102   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8115   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5260   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2404   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6694   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3839   -9.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0984   -9.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0984  -10.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002   -8.8394    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 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 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007919

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13,15,42H,6-12,14,16-41H2,1-5H3/b15-13-/t42-/m1/s1

> <INCHI_KEY>
OSTGKIDWKPXCRQ-FASREOMLSA-N

> <FORMULA>
C44H86NO8P

> <MOLECULAR_WEIGHT>
788.1293

> <EXACT_MASS>
787.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.2310874415946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
9.53014938252825

> <ALOGPS_LOGS>
-7.64

> <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>
235.38570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007919

> <GENERIC_NAME>
PC(14:1(9Z)/22:0)

$$$$