Mrv1572004261614162D          

 60 59  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
   32.8736    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5881    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.3025    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.3025    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   20.0131    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   21.6335    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   35.0170    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 60  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038872

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H86NO8P/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/h11,13,17,19,43H,3-10,12,14-16,18,20-42,46H2,1-2H3,(H,49,50)/b13-11+,19-17+/t43-/m1/s1

> <INCHI_KEY>
HOCJFXIPJUJEBT-XSVUYRSASA-N

> <FORMULA>
C45H86NO8P

> <MOLECULAR_WEIGHT>
800.156

> <EXACT_MASS>
799.609105731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
98.70951101056923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.43

> <JCHEM_LOGP>
13.283621365803421

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
230.04510000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:2(13Z,16Z)/18:0)

$$$$