Mrv1572004261617422D          

 50 49  0  0  1  0            999 V2000
    4.4270   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8421   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0171   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -2.5559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  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
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 24  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 25  1  0  0  0  0
 29 32  1  6  0  0  0
 33 30  2  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  1  0  0  0  0
 38 28  1  0  0  0  0
 39 34  2  0  0  0  0
 39 35  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40  6  1  0  0  0  0
 41  7  1  0  0  0  0
 42  9  1  0  0  0  0
 43 10  1  0  0  0  0
 44 12  1  0  0  0  0
 45 13  1  0  0  0  0
 46 15  1  0  0  0  0
 47 16  1  0  0  0  0
 48 18  1  0  0  0  0
 49 19  1  0  0  0  0
 29 50  1  6  0  0  0
M  CHG  2  31   1  35  -1
M  END
> <DATABASE_ID>
CHEM039623

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,29,32H,5,8,11,14,17,20-28H2,1-4H3/b7-6+,10-9+,13-12+,16-15+,19-18+/t29-/m1/s1

> <INCHI_KEY>
BIEOSECQPGGZMF-XIKXJVEWSA-N

> <FORMULA>
C30H52NO7P

> <MOLECULAR_WEIGHT>
569.72

> <EXACT_MASS>
569.348140016

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.99970489336153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.050546183528256

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404003370784481

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
175.46270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
LysoPC(22:5(7Z,10Z,13Z,16Z,19Z))

$$$$