Mrv0541 02241201432D          

 35 34  0  0  1  0            999 V2000
   22.9590  -16.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2839  -16.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6088  -16.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6342  -16.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9337  -16.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7571  -17.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3092  -16.0624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9195  -15.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6990  -16.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9844  -15.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6595  -16.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3346  -15.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0097  -16.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8717  -17.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586  -16.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7876  -16.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165  -16.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6455  -16.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0744  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7889  -16.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5034  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2179  -16.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9323  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6469  -16.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3613  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758  -16.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7903  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5047  -16.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2192  -16.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2192  -15.2146    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  1  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  5  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011512

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H50NO7P/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/h9-10,24,27H,2-8,11-23,26H2,1H3,(H,29,30)/b10-9-/t24-/m1/s1

> <INCHI_KEY>
JEAGLCKGAKACCE-OPSAWKISSA-N

> <FORMULA>
C25H50NO7P

> <MOLECULAR_WEIGHT>
507.6408

> <EXACT_MASS>
507.332489471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.176632711229786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
4.946214429809

> <ALOGPS_LOGS>
-5.65

> <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>
136.93310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011512

> <GENERIC_NAME>
LysoPE(20:1(11Z)/0:0)

$$$$