Mrv1652303132023242D          

 59 58  0  0  1  0            999 V2000
   18.5181  -10.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128  -10.9014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1077  -10.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2232  -10.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4025  -10.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128  -11.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9284  -10.4943    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3356  -11.1995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5213   -9.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336  -10.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387  -10.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0439  -10.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491  -10.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3419  -11.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4017   -9.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4543  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8302  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2591  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9736  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -9.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8102  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6680  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8115  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5260  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2404  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9549  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6694  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3838  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0983  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0983  -12.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6019  -11.3635    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  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  2  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  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008314

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,27,29,33,35,46H,6-8,10,12-14,16,18-19,24-26,28,30-32,34,36-45H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,29-27-,35-33-/t46-/m1/s1

> <INCHI_KEY>
PQDQSVDTILKDMN-DBQSUDOFSA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.96379769902924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
9.498815759194922

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680169

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
259.37270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008314

> <GENERIC_NAME>
PC(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$