Mrv1652303132023252D          

 57 56  0  0  1  0            999 V2000
   24.4110   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7058   -8.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0006   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1161   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2954   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7058   -8.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8213   -7.7051    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2285   -8.4102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.4142   -6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5265   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2316   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9369   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6420   -7.7051    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.2349   -8.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2946   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3472   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4348   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1493   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2927   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0072   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7217   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4361   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1506   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8651   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5796   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2941   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0085   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7230   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4375   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1520   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8664   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5809   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5809   -6.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8452   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5597   -8.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2741   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9886   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7031   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4176   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1321   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8465   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5610   -8.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2755   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9899   -8.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7044   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4189   -8.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1334   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8479   -8.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5623   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2768   -8.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9913   -9.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9913  -10.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6226   -8.8394    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  2  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  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  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  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>
BMDB0008498

> <DATABASE_NAME>
bmdb

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

> <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/h8,10,14,16-17,19-20,22,25-26,30,32,44H,6-7,9,11-13,15,18,21,23-24,27-29,31,33-43H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,26-25-,32-30-/t44-/m1/s1

> <INCHI_KEY>
KAAXHFGQTWYDKM-PDYZRCSUSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.06213343917871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.74

> <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>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008498

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z))

$$$$