Mrv1572004261613372D          

 60 59  0  0  1  0            999 V2000
   29.9052   -0.0592    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
   29.9052    0.7658    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
   30.6197    1.1783    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
   30.6197    2.0033    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
   31.3341    2.4158    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
   31.3341    3.2408    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
   32.0486    3.6533    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
   32.0486    4.4783    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
   31.3341    4.8908    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
   31.3341    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    5.7158    0.0000 C   0  0  0  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
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   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
   26.3328    6.1283    0.0000 C   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
   25.6184    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
   24.9039    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
   19.2690    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    8.9052    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
   22.0460    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1894    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
   18.8565    9.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    9.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    8.1908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    3.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7631    3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486    6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  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  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
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 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  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
 38 37  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 35  1  0  0  0  0
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 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 49 39  1  0  0  0  0
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 50 38  1  0  0  0  0
 51 40  1  0  0  0  0
 41 52  1  6  0  0  0
 52 43  1  0  0  0  0
 53 47  1  0  0  0  0
 53 48  2  0  0  0  0
 53 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54 11  1  0  0  0  0
 55 13  1  0  0  0  0
 56 17  1  0  0  0  0
 57 19  1  0  0  0  0
 58 22  1  0  0  0  0
 59 23  1  0  0  0  0
 41 60  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038674

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,41H,3-10,12,14-16,18,20-21,24-40,44H2,1-2H3,(H,47,48)/b13-11+,19-17+,23-22+/t41-/m1/s1

> <INCHI_KEY>
AYXGHIQPMDYMJC-QGRHBGCLSA-N

> <FORMULA>
C43H80NO8P

> <MOLECULAR_WEIGHT>
770.086

> <EXACT_MASS>
769.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.50980573623605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
12.032562379136754

> <ALOGPS_LOGS>
-7.12

> <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>
221.95970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(8Z,11Z,14Z)/18:0)

$$$$