Mrv1572004261614232D          

 66 65  0  0  1  0            999 V2000
   16.4921   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -6.1579    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
   17.9210   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -6.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -4.9204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -5.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -7.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -4.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   -5.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -3.2704    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  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  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 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  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  2  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 11  1  0  0  0  0
 57 13  1  0  0  0  0
 58 14  1  0  0  0  0
 59 16  1  0  0  0  0
 60 17  1  0  0  0  0
 61 19  1  0  0  0  0
 62 21  1  0  0  0  0
 63 22  1  0  0  0  0
 64 25  1  0  0  0  0
 65 27  1  0  0  0  0
 43 66  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038906

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80NO8P/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/h11,13-14,16-17,19,21-22,25,27,43H,3-10,12,15,18,20,23-24,26,28-42,46H2,1-2H3,(H,49,50)/b13-11+,16-14+,19-17+,22-21+,27-25+/t43-/m1/s1

> <INCHI_KEY>
SQWAGNNCWNPIQG-RVOQUBFMSA-N

> <FORMULA>
C45H80NO8P

> <MOLECULAR_WEIGHT>
794.108

> <EXACT_MASS>
793.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.00117141335252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
12.197856395803418

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581997

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
233.39490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:4(7Z,10Z,13Z,16Z)/18:1(11Z))

$$$$