Mrv1572004261620012D          

 41 40  0  0  1  0            999 V2000
    2.4237   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9835   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -4.6993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -5.1118    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
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  6  0  0  0
 30 27  2  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
 34 23  1  0  0  0  0
 35 25  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  2  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37  6  1  0  0  0  0
 38  7  1  0  0  0  0
 39  9  1  0  0  0  0
 40 10  1  0  0  0  0
 26 41  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040291

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,26,29H,2-5,8,11-25,28H2,1H3,(H,31,32)/b7-6+,10-9+/t26-/m1/s1

> <INCHI_KEY>
XXZVISSNQKLBNF-HDPTYEICSA-N

> <FORMULA>
C27H52NO7P

> <MOLECULAR_WEIGHT>
533.687

> <EXACT_MASS>
533.348140016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.61124698523946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
5.473430103142333

> <ALOGPS_LOGS>
-5.86

> <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>
147.2517

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
LysoPE(22:2(13Z,16Z)/0:0)

$$$$