Mrv1652309191919592D          

 35 34  0  0  1  0            999 V2000
   25.8760  -16.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2009  -17.3066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5258  -16.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5512  -17.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8507  -17.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6741  -18.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2262  -16.9169    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8365  -16.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6160  -17.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9014  -16.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5765  -16.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2516  -16.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9267  -16.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7887  -18.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5612  -17.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9901  -17.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7046  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4190  -17.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8480  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5625  -17.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2770  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9914  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7059  -17.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4204  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8493  -17.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5638  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2783  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9928  -17.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7072  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4217  -17.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1362  -16.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1362  -16.0691    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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  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
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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  2  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  5  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011517

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H44NO7P/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/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1

> <INCHI_KEY>
ROPRRXYVXLDXQO-XSQXPFHXSA-N

> <FORMULA>
C25H44NO7P

> <MOLECULAR_WEIGHT>
501.5931

> <EXACT_MASS>
501.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.06784173228027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
3.860449459808998

> <ALOGPS_LOGS>
-5.20

> <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>
140.28290000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011517

> <GENERIC_NAME>
LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)

$$$$