Mrv1572004261620002D          

 41 40  0  0  1  0            999 V2000
   -3.4322    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.9684    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  2  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  1  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  6  1  0  0  0  0
 36  7  1  0  0  0  0
 37  9  1  0  0  0  0
 38 10  1  0  0  0  0
 39 12  1  0  0  0  0
 40 13  1  0  0  0  0
 24 41  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040285

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=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/h6-7,9-10,12-13,24,27H,2-5,8,11,14-23,26H2,1H3,(H,29,30)/b7-6+,10-9+,13-12+/t24-/m1/s1

> <INCHI_KEY>
RNWSKZCVPICGIX-RLVMJBSXSA-N

> <FORMULA>
C25H46NO7P

> <MOLECULAR_WEIGHT>
503.617

> <EXACT_MASS>
503.301189823

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.25546674927952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.222371116475667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
139.16629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-hydroxy-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
LysoPE(20:3(8Z,11Z,14Z)/0:0)

$$$$