Mrv0541 02231222152D          

 61 60  0  0  1  0            999 V2000
   18.1448   -9.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396  -10.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7344   -9.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8500  -10.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0293  -10.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396  -10.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5552   -9.6301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9623  -10.3352    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1480   -8.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2603   -9.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9655   -9.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6707   -9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3759   -9.6301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9687  -10.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0285   -8.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0810  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8845  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0279   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7425  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1714  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6003  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3148   -9.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3148   -8.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4369  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1514  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8659  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5804  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2949  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0093  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7238  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4383  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1528  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8673  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5817  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2962  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0107  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7251  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7251  -12.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4841  -10.7448    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  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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 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>
BMDB0008284

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,48H,6-13,15,17-19,21,23-47H2,1-5H3/b16-14-,22-20-/t48-/m1/s1

> <INCHI_KEY>
BLJPXEWRRNWICS-NWFGWYPUSA-N

> <FORMULA>
C50H96NO8P

> <MOLECULAR_WEIGHT>
870.2729

> <EXACT_MASS>
869.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
109.87264461483416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.62

> <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>
BMDB0008284

> <GENERIC_NAME>
PC(20:0/22:2(13Z,16Z))

$$$$