Mrv1572004261614032D          

 60 59  0  0  1  0            999 V2000
  -15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2999   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2999   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5854   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5854   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8710   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8710   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   12.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   11.0487    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5854    9.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420   10.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    7.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    9.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    9.3987    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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  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
 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 18  1  0  0  0  0
 59 23  1  0  0  0  0
 43 60  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038809

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,43H,3-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b14-12+,23-18+/t43-/m1/s1

> <INCHI_KEY>
UKSDTIJAYBAFLE-PUQQBQBSSA-N

> <FORMULA>
C45H86NO8P

> <MOLECULAR_WEIGHT>
800.156

> <EXACT_MASS>
799.609105731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
99.26111114826196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.45

> <JCHEM_LOGP>
13.283621365803421

> <ALOGPS_LOGS>
-7.23

> <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>
230.04510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-(docosanoyloxy)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:0/18:2(9Z,12Z))

$$$$