Mrv1652303132023242D          

 59 58  0  0  1  0            999 V2000
   19.0680  -10.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628  -10.6265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6576  -10.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7732  -10.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9525  -10.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628  -11.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4784  -10.2194    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8855  -10.9245    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.0713   -9.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1835   -9.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8887  -10.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5939   -9.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2991  -10.2194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8919  -10.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9517   -9.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0042  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5222  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2367  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9512  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6657  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3801  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5235  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380  -10.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2380   -9.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2181  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3615  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0760  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7905  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5049  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2194  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9339  -11.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6483  -11.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6483  -12.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1520  -11.2653    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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008376

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,26-29,32-35,46H,6-19,24-25,30-31,36-45H2,1-5H3/b22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1

> <INCHI_KEY>
ZITMTGXPTAXDMQ-LGFSYLBFSA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.86312294997954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
9.498815759194922

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064465483

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7442769550930555

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
259.37270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008376

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z))

$$$$