Mrv0541 02251208252D          

 62 61  0  0  1  0            999 V2000
   16.9558   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0992   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5437   -3.5793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6702   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8136   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0070   -4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5281   -3.1667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9406   -3.8813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1156   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2425   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9570   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6715   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3861   -3.1667    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.9735   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9576   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1005   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1714   -4.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3823   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8113   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5257   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2402   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9547   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -3.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -3.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8623   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2912   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0057   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7202   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4346   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8636   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5781   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2925   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2925   -5.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  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
  3 17  1  1  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  1  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  1  1  0  0  0  0
 32 18  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  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  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  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 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0013449

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,51H,6-14,16,18-20,22,24-26,28,30-50H2,1-5H3/b17-15-,23-21-,29-27-/t51-/m1/s1

> <INCHI_KEY>
CQBVYLALIKLMGX-TYGMOWAISA-N

> <FORMULA>
C52H100NO7P

> <MOLECULAR_WEIGHT>
882.3267

> <EXACT_MASS>
881.723741071

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
112.7102680094543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-(docosyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
7.14

> <JCHEM_LOGP>
12.743650985194918

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
274.6723

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-(docosyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013449

> <GENERIC_NAME>
PC(o-22:0/22:3(10Z,13Z,16Z))

$$$$