Mrv0541 02251201292D          

 55 54  0  0  1  0            999 V2000
    4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7263    3.6533    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0763    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    1.1783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.0599    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    6.5408    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
  5  4  1  4  0  0  0
  5  6  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  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  2  0  0  0  0
 20 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
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 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
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 17 55  1  1  0  0  0
M  CHG  2  46  -1  51   1
M  END
> <DATABASE_ID>
FDB025880

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,25,27,42H,6-7,9,11-12,17-18,21,24,26,28-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
XYZGDARMQJBJAP-HUESYALOSA-N

> <FORMULA>
C44H76NO8P

> <MOLECULAR_WEIGHT>
778.0499

> <EXACT_MASS>
777.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.99009963707468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(tetradec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
7.7205410991949215

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269932

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
240.96869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(tetradec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025880

> <GENERIC_NAME>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))

$$$$