Mrv1572004261612472D          

 64 63  0  0  1  0            999 V2000
   13.4245    3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7442   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7708    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6353   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8726   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3544    3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7636    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5917    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0010    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9380    4.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8920    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1293    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215    4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2577    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    4.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6039    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412    2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4248    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    5.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    3.0241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4830    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    6.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945    4.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    5.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    3.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    5.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    4.9742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5457    1.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4756    1.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    3.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1487    3.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141    5.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129    1.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    3.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    1.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    3.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    3.5273    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 19  1  0  0  0  0
 21 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  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  2  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
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 49 39  1  0  0  0  0
 49 42  1  0  0  0  0
 50 38  1  0  0  0  0
 51 40  1  0  0  0  0
 41 52  1  1  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 12  1  0  0  0  0
 55 14  1  0  0  0  0
 56 17  1  0  0  0  0
 57 18  1  0  0  0  0
 58 19  1  0  0  0  0
 59 21  1  0  0  0  0
 60 22  1  0  0  0  0
 61 24  1  0  0  0  0
 62 28  1  0  0  0  0
 63 30  1  0  0  0  0
 41 64  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038420

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24,28,30,41H,3-11,13,15-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b14-12+,19-17+,21-18+,24-22+,30-28+/t41-/m1/s1

> <INCHI_KEY>
IXWDETUUUCHRRC-FWFLNTCVSA-N

> <FORMULA>
C43H76NO8P

> <MOLECULAR_WEIGHT>
766.054

> <EXACT_MASS>
765.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.9338597619882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
11.308719065803421

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313657987

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
224.19290000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))

$$$$