Mrv1572004261620002D          

 39 38  0  0  1  0            999 V2000
    1.1862    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3171   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -3.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -4.3974    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  1  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
 24 39  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040282

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H48NO7P/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/h6-7,9-10,24,27H,2-5,8,11-23,26H2,1H3,(H,29,30)/b7-6+,10-9+/t24-/m1/s1

> <INCHI_KEY>
QJHRNPQXCMXOOH-GNOTUKPNSA-N

> <FORMULA>
C25H48NO7P

> <MOLECULAR_WEIGHT>
505.633

> <EXACT_MASS>
505.316839888

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.42874978485609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.584292773142334

> <ALOGPS_LOGS>
-5.58

> <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>
138.04969999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
LysoPE(20:2(11Z,14Z)/0:0)

$$$$