Mrv1652303132023242D          

 57 56  0  0  1  0            999 V2000
   18.3903   -8.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6851   -8.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9800   -8.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0955   -8.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2748   -8.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6851   -9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8007   -8.3729    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2078   -9.0781    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3936   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5058   -7.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2110   -8.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9162   -7.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6214   -8.3729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.2142   -9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2740   -7.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3266   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9866   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5590   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9880   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7024   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4169   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8459   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5603   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5603   -7.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246  -10.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535  -10.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680   -9.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824  -10.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -9.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1114   -9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259  -10.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5404   -9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2548   -9.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693  -10.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838   -9.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3983   -9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1128  -10.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8272   -9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5417  -10.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2562   -9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707  -10.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707  -10.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3859   -9.3010    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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008370

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24-26,29-32,44H,6-14,16,18-19,23,27-28,33-43H2,1-5H3/b17-15-,22-20-,24-21-,26-25-,31-29-,32-30-/t44-/m1/s1

> <INCHI_KEY>
JEFBNJKATIUJOC-JZSVRCITSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.41628904294744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
8.609678429194922

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467614

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219937966388

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.17070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008370

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))

$$$$