Mrv0541 02231222202D          

 61 60  0  0  1  0            999 V2000
   22.2011   -9.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4959  -10.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7907   -9.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9063  -10.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0856  -10.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4959  -10.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6115   -9.6301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0186  -10.3352    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.2044   -8.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3166   -9.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0218   -9.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7270   -9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4322   -9.6301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.0250  -10.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0848   -8.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1373  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960  -10.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104   -9.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250  -10.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394   -9.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6540  -10.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3683   -9.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0829   -9.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972  -10.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5119   -9.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2262   -9.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9408  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6552   -9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3698  -10.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0841   -9.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987  -10.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5131   -9.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2277  -10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9421   -9.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6566  -10.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3710   -9.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3708   -8.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6353  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0643  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4932  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9222  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6367  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3512  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0656  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4946  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2091  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9236  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6380  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3525  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0670  -10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7814  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7814  -12.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2850  -10.6564    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  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
 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  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  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>
BMDB0008352

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H86NO8P/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/h14-17,20-23,25,27,31,33,37,39,48H,6-13,18-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,27-25-,33-31-,39-37-/t48-/m1/s1

> <INCHI_KEY>
UVOKKNANSPFBOA-AGOUOPIZSA-N

> <FORMULA>
C50H86NO8P

> <MOLECULAR_WEIGHT>
860.1935

> <EXACT_MASS>
859.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.7575957872785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
10.026031432528255

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
269.69130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008352

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$