Mrv0541 02231222092D          

 57 56  0  0  1  0            999 V2000
   18.4073   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7021   -3.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9970   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1125   -3.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2918   -3.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7021   -4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8177   -2.9792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2248   -3.6844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4106   -2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5228   -2.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2281   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9333   -2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6385   -2.9792    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.2313   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2911   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3436   -3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268   -4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -4.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847   -4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6994   -4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137   -4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8427   -4.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573   -4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2716   -4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7006   -4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4152   -4.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1296   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8442   -4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5586   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2732   -4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9875   -4.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9873   -5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7761   -4.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746   -3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8615   -3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5760   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2904   -3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0050   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4339   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1484   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8628   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773   -2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773   -2.1488    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
  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  2  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  6  1  0  0  0  0
 36 37  2  0  0  0  0
  2 38  1  1  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  2  0  0  0  0
  5 56  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008180

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27-28,30-31,33,44H,6-13,18-19,23,26,29,32,34-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1

> <INCHI_KEY>
KASIRUNIOLLCQR-GHZUFWHMSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.12934195336625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
8.247756772528257

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744218203270195

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.28730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008180

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

$$$$