Mrv1652303132023252D          

 59 58  0  0  1  0            999 V2000
   18.5181   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128   -8.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1077   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2232   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4025   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128   -8.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9284   -7.7051    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3356   -8.4102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5213   -6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0439   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   -7.7051    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3419   -8.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4017   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4543   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8302   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2591   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9736   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -6.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8102   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6681   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5260   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2405   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6694   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3839   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0984   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0984  -10.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6609   -8.6528    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  2  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  1  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>
BMDB0008408

> <DATABASE_NAME>
bmdb

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

> <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/h14,16,20-23,26-29,33,35,46H,6-13,15,17-19,24-25,30-32,34,36-45H2,1-5H3/b16-14-,22-20-,23-21-,28-26-,29-27-,35-33-/t46-/m1/s1

> <INCHI_KEY>
STJMRHKIQNWSPV-HGWYWTLDSA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.72790568848691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.11

> <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>
-6.744217246704083

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
259.37270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008408

> <GENERIC_NAME>
PC(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))

$$$$