Mrv1652303132023252D          

 59 58  0  0  1  0            999 V2000
   23.8904   -6.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1852   -7.0318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4800   -6.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5956   -7.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7749   -7.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1852   -7.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3007   -6.6247    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7079   -7.3298    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.8936   -5.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0059   -6.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7111   -6.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4163   -6.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1215   -6.6247    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.7143   -7.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7741   -5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8266   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4853   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998   -6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6287   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3432   -6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7722   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866   -6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2011   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9156   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   -6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3445   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0590   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7735   -6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4880   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2025   -6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9169   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6314   -6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3459   -7.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0603   -6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0603   -5.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956   -7.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100   -8.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3246   -7.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390   -8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7536   -7.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4679   -8.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1825   -8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8968   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115   -8.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3258   -8.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0404   -7.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7548   -8.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4694   -7.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1837   -8.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8983   -7.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6127   -8.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3273   -7.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0417   -8.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7563   -7.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4706   -8.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4704   -9.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9743   -7.6706    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  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  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  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>
BMDB0008473

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCC\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/C\C=C/CCCCC

> <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/h8,10,14-17,20-23,26,28,46H,6-7,9,11-13,18-19,24-25,27,29-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-/t46-/m1/s1

> <INCHI_KEY>
ZKUNPSXZRWGSCW-FLRYMGIISA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.69112702892456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.08

> <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>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309193598

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
259.37270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008473

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))

$$$$