Mrv0541 02231222182D          

 61 60  0  0  1  0            999 V2000
   18.5475   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423   -9.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1371   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2527   -9.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4320   -9.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423   -9.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9579   -8.6185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650   -9.3236    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5508   -7.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6630   -8.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3682   -8.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734   -8.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7786   -8.6185    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3714   -9.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4312   -7.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4837   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4306   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8596   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5741   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2886   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0030   -9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -8.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -7.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4120  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1265   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5555   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9844   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6989  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4134   -9.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1278  -10.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1278  -11.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5725   -9.5170    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  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  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>
BMDB0008317

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=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/C50H94NO8P/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/h14,16,20-23,48H,6-13,15,17-19,24-47H2,1-5H3/b16-14-,22-20-,23-21-/t48-/m1/s1

> <INCHI_KEY>
RRKHPCLZTXZIRL-HKLCVFKESA-N

> <FORMULA>
C50H94NO8P

> <MOLECULAR_WEIGHT>
868.257

> <EXACT_MASS>
867.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.75646504709627

> <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-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
11.473718059194919

> <ALOGPS_LOGS>
-7.58

> <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>
265.22490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008317

> <GENERIC_NAME>
PC(20:1(11Z)/22:2(13Z,16Z))

$$$$