Mrv0541 02241201412D          

 35 34  0  0  1  0            999 V2000
   25.9663   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2912   -5.9238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6160   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416   -5.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9408   -5.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7643   -6.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3166   -5.5341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9269   -4.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7065   -6.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9919   -5.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6670   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3422   -5.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0173   -5.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8790   -6.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1883   -6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9028   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173   -6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0463   -6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4755   -6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1900   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6191   -6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3336   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0481   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7627   -6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4772   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1918   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9062   -6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6208   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3353   -6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0498   -7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0498   -7.9411    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  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  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  6  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011485

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <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)33-24(22-27)23-32-34(29,30)31-21-20-26/h9-10,12-13,15-16,24,27H,2-8,11,14,17-23,26H2,1H3,(H,29,30)/b10-9-,13-12-,16-15-/t24-/m1/s1

> <INCHI_KEY>
FJDVENKXPUIXRG-WMTBOZPISA-N

> <FORMULA>
C25H46NO7P

> <MOLECULAR_WEIGHT>
503.609

> <EXACT_MASS>
503.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.004060663430906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.222371145327012

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269650846747

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868804867617377

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738278

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
139.16630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011485

> <GENERIC_NAME>
LysoPE(0:0/20:3(5Z,8Z,11Z))

$$$$