Mrv1652303252017062D          

 56 55  0  0  1  0            999 V2000
   15.0076   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1510   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5955   -3.5793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7221   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8655   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0588   -4.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5799   -3.1667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9924   -3.8812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1674   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2944   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0089   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4379   -3.1667    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.0254   -3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0094   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1524   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2232   -4.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0065   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4354   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1498   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8642   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5787   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2932   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9143   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6287   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3432   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0576   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7721   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4865   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2010   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9155   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6299   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3444   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3444   -5.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -4.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -4.3145    0.0000 C   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  2  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 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  1  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 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
  6 51  1  0  0  0  0
 53 34  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0096709

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h17,19,45H,6-16,18,20-44H2,1-5H3/b19-17-/t45-/m1/s1

> <INCHI_KEY>
BEBNKXDYOOYGGD-XMGJQEBSSA-N

> <FORMULA>
C46H92NO7P

> <MOLECULAR_WEIGHT>
802.1989

> <EXACT_MASS>
801.661140815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
101.97373808176935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z)-hexadec-9-en-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
10.800082308528255

> <ALOGPS_LOGS>
-7.63

> <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>
244.83310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z)-hexadec-9-en-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096709

> <GENERIC_NAME>
PC(O-16:1(9Z)/22:0)

$$$$