Mrv1572004261619582D          

 41 40  0  0  1  0            999 V2000
    5.8235   11.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   10.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   10.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    9.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    8.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645    8.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269    7.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    6.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4196    5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0820    4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2586    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9210    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781    4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405    4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976    4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7600    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5171    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1796    4.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5200    2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8576    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4508    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3561    4.1817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9366    4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2771    3.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2078    5.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0313    5.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9464    2.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9298    4.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1005    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7757    4.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5991    3.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4381    3.5261    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8518    6.6404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    5.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1132    4.5096    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  1  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
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 29  2  0  0  0  0
 35 25  1  0  0  0  0
 36 27  1  0  0  0  0
 28 37  1  1  0  0  0
 37 29  1  0  0  0  0
 38 33  1  0  0  0  0
 38 34  2  0  0  0  0
 38 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39  9  1  0  0  0  0
 40 10  1  0  0  0  0
 28 41  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040267

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H58NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h9-10,28,31H,2-8,11-27,30H2,1H3,(H,33,34)/b10-9+/t28-/m1/s1

> <INCHI_KEY>
URXBHXIAPOQMMQ-AXJYFYFYSA-N

> <FORMULA>
C29H58NO7P

> <MOLECULAR_WEIGHT>
563.757

> <EXACT_MASS>
563.39509021

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.44231431955309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(15E)-tetracos-15-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.724489118660345

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388973

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
155.33710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-hydroxy-2-[(15E)-tetracos-15-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
LysoPE(0:0/24:1(15Z))

$$$$