Mrv1572004261613562D          

 60 59  0  0  1  0            999 V2000
   23.2539    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3960    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    7.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    6.3493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973    1.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5407    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262    6.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684    7.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    4.6993    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  2  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
 16 15  1  0  0  0  0
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 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  2  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
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 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34 33  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
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 41 38  2  0  0  0  0
 42 39  2  0  0  0  0
 45 35  1  0  0  0  0
 45 38  1  0  0  0  0
 46 34  1  0  0  0  0
 47 36  1  0  0  0  0
 37 48  1  6  0  0  0
 48 39  1  0  0  0  0
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 49 44  2  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50  5  1  0  0  0  0
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 52 11  1  0  0  0  0
 53 13  1  0  0  0  0
 54 16  1  0  0  0  0
 55 17  1  0  0  0  0
 56 19  1  0  0  0  0
 57 20  1  0  0  0  0
 58 23  1  0  0  0  0
 59 25  1  0  0  0  0
 37 60  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038768

> <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])CCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,37H,3-4,6,8-10,12,14-15,18,21-22,24,26-36,40H2,1-2H3,(H,43,44)/b7-5+,13-11+,17-16+,20-19+,25-23+/t37-/m1/s1

> <INCHI_KEY>
OQWZPIYVNUSNLG-APGQXWTCSA-N

> <FORMULA>
C39H68NO8P

> <MOLECULAR_WEIGHT>
709.946

> <EXACT_MASS>
709.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
83.27863112690147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.96

> <JCHEM_LOGP>
9.530444405803422

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580535

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
205.78890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:5(5Z,8Z,11Z,14Z,17Z)/14:0)

$$$$