Mrv1572004261614382D          

 66 65  0  0  1  0            999 V2000
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   10.0105    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4408    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3012    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3012    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1578    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4421    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2999    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7289    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    9.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6960    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8710    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    7.7783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1591    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   31.4447    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7302    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
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 43 66  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038969

> <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])CCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,43H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-42,46H2,1-2H3,(H,49,50)/b7-5+,13-11+,19-17+,22-21+,27-25+/t43-/m1/s1

> <INCHI_KEY>
WQHSMYBPCGOJLV-FDGVTRFNSA-N

> <FORMULA>
C45H80NO8P

> <MOLECULAR_WEIGHT>
794.108

> <EXACT_MASS>
793.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.4618795461509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
12.197856395803418

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581997

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
233.39490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)

$$$$