Mrv1572004261611592D          

 79 78  0  0  1  0            999 V2000
  -13.8849  -12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940  -10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210  -10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1704  -12.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1704  -11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4559  -10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4559  -10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7414   -9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7414   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0244   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -9.9217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0244   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -9.3177    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3099   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -8.4927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -2.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637   -4.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072   -3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -5.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7414   -7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1216   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -6.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -8.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -6.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -5.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  2  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  2  0  0  0  0
 44 42  1  0  0  0  0
 45 43  1  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 49 48  1  0  0  0  0
 52 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 46  1  0  0  0  0
 54 47  1  0  0  0  0
 55  3  1  0  0  0  0
 55  4  1  0  0  0  0
 55  5  1  0  0  0  0
 55 48  1  0  0  0  0
 56 53  2  0  0  0  0
 57 54  2  0  0  0  0
 60 50  1  0  0  0  0
 60 53  1  0  0  0  0
 61 49  1  0  0  0  0
 62 51  1  0  0  0  0
 52 63  1  6  0  0  0
 63 54  1  0  0  0  0
 64 58  2  0  0  0  0
 64 59  1  0  0  0  0
 64 61  1  0  0  0  0
 64 62  1  0  0  0  0
 65  9  1  0  0  0  0
 66 11  1  0  0  0  0
 67 15  1  0  0  0  0
 68 17  1  0  0  0  0
 69 20  1  0  0  0  0
 70 21  1  0  0  0  0
 71 22  1  0  0  0  0
 72 23  1  0  0  0  0
 73 28  1  0  0  0  0
 74 31  1  0  0  0  0
 75 35  1  0  0  0  0
 76 37  1  0  0  0  0
 77 41  1  0  0  0  0
 78 43  1  0  0  0  0
 52 79  1  6  0  0  0
M  CHG  2  55   1  59  -1
M  END
> <DATABASE_ID>
CHEM038134

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCC\C([H])=C(/[H])CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C54H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-28-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,28,31,35,37,41,43,52H,6-8,10,12-14,16,18-19,24-27,29-30,32-34,36,38-40,42,44-51H2,1-5H3/b11-9+,17-15+,22-20+,23-21+,31-28+,37-35+,43-41+/t52-/m1/s1

> <INCHI_KEY>
ATTFFZODBVQJID-QLCSRIMNSA-N

> <FORMULA>
C54H94NO8P

> <MOLECULAR_WEIGHT>
916.319

> <EXACT_MASS>
915.671705989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
113.63759264278795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(15E)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
11.804306092528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969666

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960692002

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
288.0952999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(15E)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$