Mrv0541 02231222192D          

 59 58  0  0  1  0            999 V2000
   22.6922  -10.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9869  -10.4693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2818  -10.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3973  -10.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5766  -10.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9869  -11.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1025  -10.0622    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5097  -10.7674    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.6954   -9.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8077   -9.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5128  -10.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2181   -9.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9232  -10.0622    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.5160  -10.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5758   -9.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6284  -10.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871  -10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014  -10.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161  -10.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304  -10.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1450  -10.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8593  -10.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739  -10.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2883  -10.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029  -10.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -10.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319  -10.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1462  -10.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8608  -10.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751  -10.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2897  -10.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0041  -10.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7187  -10.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4331  -10.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1477  -10.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8620  -10.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8618   -9.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119  -11.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1264  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409  -11.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2698  -11.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9843  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6988  -11.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4133  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1277  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8422  -11.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5567  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2711  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857  -11.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7001  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4146  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1291  -11.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8435  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5580  -11.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2725  -11.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2725  -12.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7761  -10.9903    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  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  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>
BMDB0008343

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/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/h14,16,20-23,27,29,33,35,46H,6-13,15,17-19,24-26,28,30-32,34,36-45H2,1-5H3/b16-14-,22-20-,23-21-,29-27-,35-33-/t46-/m1/s1

> <INCHI_KEY>
XTVSTQRZIOBKQE-ARGNTUNSSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.27243416150773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008343

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/20:3(5Z,8Z,11Z))

$$$$