Mrv1572004261612302D          

 66 65  0  0  1  0            999 V2000
    7.0262  -15.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262  -14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407  -14.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407  -13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552  -12.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552  -12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697  -11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697  -10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841  -10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8329   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999  -10.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249  -10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -9.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407  -11.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841  -12.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986  -10.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -9.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552  -10.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -8.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -9.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -6.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -5.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -7.5572    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  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 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 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  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  2  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  6  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 17  1  0  0  0  0
 59 19  1  0  0  0  0
 60 21  1  0  0  0  0
 61 22  1  0  0  0  0
 62 26  1  0  0  0  0
 63 28  1  0  0  0  0
 64 32  1  0  0  0  0
 65 34  1  0  0  0  0
 43 66  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038330

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11+,19-17-,22-21+,28-26+,34-32-/t43-/m1/s1

> <INCHI_KEY>
DPRXQVIZBLENFV-RAWFPMSISA-N

> <FORMULA>
C45H80NO8P

> <MOLECULAR_WEIGHT>
794.108

> <EXACT_MASS>
793.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.06693512951907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4Z,7E,10E,13Z,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.23

> <JCHEM_LOGP>
12.197856395803424

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136083817

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
233.3949000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(4Z,7E,10E,13Z,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$