Mrv0541 02231222322D          

 61 60  0  0  1  0            999 V2000
   18.5181   -7.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128   -8.1711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1077   -7.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2232   -8.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4025   -8.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128   -8.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9284   -7.7640    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3356   -8.4692    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5213   -7.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336   -7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387   -7.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0439   -7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   -7.7640    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3419   -8.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4017   -6.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4543   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1156   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8301   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2591   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9736   -8.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -7.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -6.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -8.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -9.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -8.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -9.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -8.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956   -9.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8102   -9.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245   -8.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392   -9.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535   -9.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681   -8.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824   -9.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970   -8.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114   -9.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5260   -8.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2403   -9.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550   -8.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6693   -9.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3839   -8.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0982   -9.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0981  -10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5725   -8.6920    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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  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  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  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 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008539

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,48H,6-14,16,18-20,22,24-47H2,1-5H3/b17-15-,23-21-/t48-/m1/s1

> <INCHI_KEY>
LFYYYSNBZJRBSA-HHITYQTISA-N

> <FORMULA>
C50H96NO8P

> <MOLECULAR_WEIGHT>
870.2729

> <EXACT_MASS>
869.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
109.7261515936788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
11.835639715861586

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
264.10830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008539

> <GENERIC_NAME>
PC(22:0/20:2(11Z,14Z))

$$$$