Mrv1572004261613332D          

 70 69  0  0  1  0            999 V2000
  -15.1440    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4296    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769    8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7151    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0006    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2862    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5717    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    6.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    4.6184    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    6.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283    4.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.9684    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  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  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  2  0  0  0  0
 32 30  2  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  1  0  0  0  0
 38 36  1  0  0  0  0
 40 39  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 37  1  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 51 41  1  0  0  0  0
 51 44  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 43 54  1  1  0  0  0
 54 45  1  0  0  0  0
 55 49  1  0  0  0  0
 55 50  2  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 12  1  0  0  0  0
 57 14  1  0  0  0  0
 58 17  1  0  0  0  0
 59 18  1  0  0  0  0
 60 19  1  0  0  0  0
 61 20  1  0  0  0  0
 62 23  1  0  0  0  0
 63 24  1  0  0  0  0
 64 25  1  0  0  0  0
 65 26  1  0  0  0  0
 66 29  1  0  0  0  0
 67 30  1  0  0  0  0
 68 31  1  0  0  0  0
 69 32  1  0  0  0  0
 43 70  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038653

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,23-26,29-32,43H,3-11,13,15-16,21-22,27-28,33-42,46H2,1-2H3,(H,49,50)/b14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+/t43-/m1/s1

> <INCHI_KEY>
LPGDQXZKDWNPLT-SHBPTMQWSA-N

> <FORMULA>
C45H76NO8P

> <MOLECULAR_WEIGHT>
790.076

> <EXACT_MASS>
789.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.64160891930477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.74

> <JCHEM_LOGP>
11.474013082470092

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136578408

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
235.62810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z))

$$$$