Mrv1572004261620002D          

 41 40  0  0  1  0            999 V2000
    2.4750    5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  6  0  0  0
 28 25  2  0  0  0  0
 31 22  1  0  0  0  0
 31 25  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  2  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 15  1  0  0  0  0
 40 16  1  0  0  0  0
 24 41  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040284

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9+,13-12+,16-15+/t24-/m1/s1

> <INCHI_KEY>
YBDFPZJQBYCWBA-CHTPRFKJSA-N

> <FORMULA>
C25H46NO7P

> <MOLECULAR_WEIGHT>
503.617

> <EXACT_MASS>
503.301189823

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.03350809453727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.222371116475667

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705214358733

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.869083755747281

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834522

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
139.1663

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
LysoPE(20:3(5Z,8Z,11Z)/0:0)

$$$$