Mrv1652303252017062D          

 62 61  0  0  1  0            999 V2000
   16.9559   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5439   -3.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6704   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8138   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0072   -4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5283   -3.1667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9409   -3.8813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1158   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2428   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9572   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6718   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3863   -3.1667    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.9737   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9578   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1008   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1716   -4.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0968   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8114   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5259   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2403   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9549   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3837   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0981   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8125   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2415   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2391   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -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   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -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
    5.8611   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -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
    8.0045   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1480   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8624   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0058   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7203   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4348   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1493   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8638   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5782   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927   -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  2  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  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  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>
BMDB0096717

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H94NO7P/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/h9,11,15,17,21,23,27,29,33,35,39,41,51H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-50H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-,41-39-/t51-/m1/s1

> <INCHI_KEY>
YLLDQHGIGWZVQP-ITBHSSNISA-N

> <FORMULA>
C52H94NO7P

> <MOLECULAR_WEIGHT>
876.279

> <EXACT_MASS>
875.676790879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
108.55629062589566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(docosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
11.657886015194917

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607478746306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141005511601818

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
278.02209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(docosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096717

> <GENERIC_NAME>
PC(O-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$