Mrv1572004261617422D          

 44 43  0  0  1  0            999 V2000
    2.4237   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8414   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -4.6993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9835   -3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -4.6993    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -5.1118    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  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  2  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
 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  9  1  0  0  0  0
 41 10  1  0  0  0  0
 42 12  1  0  0  0  0
 43 13  1  0  0  0  0
 29 44  1  6  0  0  0
M  CHG  2  31   1  35  -1
M  END
> <DATABASE_ID>
CHEM039620

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H58NO7P/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/h9-10,12-13,29,32H,5-8,11,14-28H2,1-4H3/b10-9+,13-12+/t29-/m1/s1

> <INCHI_KEY>
YMGXOQLWSYJFSD-SGTZHFJNSA-N

> <FORMULA>
C30H58NO7P

> <MOLECULAR_WEIGHT>
575.768

> <EXACT_MASS>
575.39509021

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.38647213099782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.1363111535282573

> <ALOGPS_LOGS>
-6.81

> <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>
105.12

> <JCHEM_REFRACTIVITY>
172.11290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
LysoPC(22:2(13Z,16Z))

$$$$