Mrv0541 02251205582D          

 63 62  0  0  1  0            999 V2000
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   -1.4289   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.8408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.1908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    8.9052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8743    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8908    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   14.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.2533    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 29 31  2  0  0  0  0
 29 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
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 26 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
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 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  4  0  0  0
 56 57  2  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 62  1  0  0  0  0
 26 63  1  6  0  0  0
M  CHG  2  30  -1  35   1
M  END
> <DATABASE_ID>
FDB025837

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,39,41,50H,6-13,18-19,24-25,30-31,36-38,40,42-49H2,1-5H3/t50-/m1/s1

> <INCHI_KEY>
SFSBFLYKKKQXNO-VCZQVZGSSA-N

> <FORMULA>
C52H86NO8P

> <MOLECULAR_WEIGHT>
884.2149

> <EXACT_MASS>
883.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
104.75474446411654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosa-4,7,10,13,16-pentaenoyloxy)-3-(docosa-7,10,13,16-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
10.19132544919492

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855057206396968

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7458369678196926

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
281.12649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosa-4,7,10,13,16-pentaenoyloxy)-3-(docosa-7,10,13,16-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025837

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$