Mrv0541 02251203302D          

 67 66  0  0  1  0            999 V2000
   24.0355   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.7578   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4723   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4723   15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1867   15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1867   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.9012   17.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.9012   18.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.6157   18.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.6157   19.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   13.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   13.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   12.2269    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   42.0078   12.2269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   40.3578   12.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   11.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   10.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   10.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539    9.7519    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   39.3414   10.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1664    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394    9.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   15.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  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  2  0  0  0  0
 30 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 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  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
 45 44  1  4  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  1  0  0  0  0
 49 50  1  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
 27 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
 57 59  2  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 27 67  1  1  0  0  0
M  CHG  2  58  -1  63   1
M  END
> <DATABASE_ID>
FDB026005

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C56H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,54H,6-19,21,23-53H2,1-5H3/t54-/m1/s1

> <INCHI_KEY>
BNBYJCYFXMLSKO-AXAMJWTMSA-N

> <FORMULA>
C56H110NO8P

> <MOLECULAR_WEIGHT>
956.4483

> <EXACT_MASS>
955.796906013

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
123.35230106393192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-(tetracos-15-enoyloxy)-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
14.864973362528257

> <ALOGPS_LOGS>
-7.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
290.59770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-(tetracos-15-enoyloxy)-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB026005

> <GENERIC_NAME>
PC(24:1(15Z)/24:0)

$$$$