Mrv0541 02241201282D          

 57 56  0  0  0  0            999 V2000
   23.9810   -3.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2758   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5706   -3.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6861   -4.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8654   -4.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2758   -4.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3913   -3.7726    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7985   -4.4778    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.9842   -3.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0965   -3.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8016   -3.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5069   -3.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2120   -3.7726    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.8049   -4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8647   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9172   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1483   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4313   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7142   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9971   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2801   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5630   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8460   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4232   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7062   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2721   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5550   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8379   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4035   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9689   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2729   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9875   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8454   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5599   -5.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4178   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8468   -4.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5613   -5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5613   -6.2315    0.0000 O   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  0  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
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
  5 17  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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  2  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  6  1  0  0  0  0
 56 57  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011292

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3/b16-14-,19-17-,22-20-,26-25-,31-29-,43-40-

> <INCHI_KEY>
KUHMJRMPHBRAMY-DDURNVNNSA-N

> <FORMULA>
C48H86NO7P

> <MOLECULAR_WEIGHT>
820.1727

> <EXACT_MASS>
819.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.54357548614571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
10.253512056861586

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075654562

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
258.59460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011292

> <GENERIC_NAME>
PC(P-18:1(11Z)/22:4(7Z,10Z,13Z,16Z))

$$$$