Mrv1572004261612532D          

 66 65  0  0  1  0            999 V2000
   -1.3186    5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    4.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5683   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    3.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -5.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -5.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -2.0477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0982   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -5.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -2.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -4.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -4.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -3.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -3.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -3.9381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037   -4.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210   -4.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    1.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -6.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    1.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -4.7482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -0.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -6.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -4.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -1.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400   -1.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -3.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -2.5878    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  2  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  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  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
 36 35  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 47 37  1  0  0  0  0
 47 40  1  0  0  0  0
 48 36  1  0  0  0  0
 49 38  1  0  0  0  0
 39 50  1  6  0  0  0
 50 41  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52  6  1  0  0  0  0
 53  8  1  0  0  0  0
 54 11  1  0  0  0  0
 55 12  1  0  0  0  0
 56 13  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
 39 66  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038449

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,39H,3-5,7,9-10,15-16,21-22,27-38,42H2,1-2H3,(H,45,46)/b8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+/t39-/m1/s1

> <INCHI_KEY>
LANJUVSPBFVKFF-JPHMFOLDSA-N

> <FORMULA>
C41H68NO8P

> <MOLECULAR_WEIGHT>
733.968

> <EXACT_MASS>
733.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.68822989998952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
9.695738422470088

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581948

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
217.22410000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z))

$$$$