Mrv1652304202020472D          

 32 31  0  0  1  0            999 V2000
   19.7945   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0893   -3.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3842   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4996   -3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6790   -3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2049   -2.9808    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.6119   -3.6860    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7977   -2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9099   -2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6151   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3203   -2.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0255   -2.9808    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.6183   -3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6781   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7306   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8198   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9633   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6776   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3922   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1067   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2501   -3.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9646   -2.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9646   -2.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6722   -3.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4838   -3.9874    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 12 15  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  1  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  5  1  0  0  0  0
 29 30  2  0  0  0  0
  2 31  1  1  0  0  0
  2 32  1  6  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
BMDB0010380

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h8-9,21,24H,5-7,10-20H2,1-4H3/b9-8-/t21-/m1/s1

> <INCHI_KEY>
JXGLGTFMAQOJBB-HEDKFQSOSA-N

> <FORMULA>
C22H44NO7P

> <MOLECULAR_WEIGHT>
465.561

> <EXACT_MASS>
465.285539279

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.33700808693528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-0.05831650980507769

> <ALOGPS_LOGS>
-5.76

> <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>
105.11999999999999

> <JCHEM_REFRACTIVITY>
134.18830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010380

> <GENERIC_NAME>
LysoPC(14:1(9Z))

$$$$