Mrv1652305062021382D          

 38 37  0  0  1  0            999 V2000
   25.3982   -8.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6930   -8.9419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9878   -8.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1033   -8.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2827   -8.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9379   -9.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8084   -8.5348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2156   -9.2399    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4014   -7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5136   -8.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2187   -8.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9239   -8.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6291   -8.5346    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.3343   -8.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2220   -9.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0361   -7.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5258   -9.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1371   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8515   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2804   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9949   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4238   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8527   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5671   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2815   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9960   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7105   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4249   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1394   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8538   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5683   -8.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5683   -7.7044    0.0000 O   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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  2 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37  5  1  0  0  0  0
 37 38  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0010392

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,27,30H,5-8,11,14-26H2,1-4H3/b10-9-,13-12-/t27-/m1/s1

> <INCHI_KEY>
YYQVCMMXPIJVHY-ZOIJLGJPSA-N

> <FORMULA>
C28H54NO7P

> <MOLECULAR_WEIGHT>
547.7046

> <EXACT_MASS>
547.363789599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.93290960743227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.247173823528256

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
162.91090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010392

> <GENERIC_NAME>
LysoPC(20:2(11Z,14Z))

$$$$