Mrv0541 02231222272D          

 61 60  0  0  1  0            999 V2000
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   24.3146   -6.7863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6095   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7250   -6.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9043   -6.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3146   -7.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4302   -6.3792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8374   -7.0843    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.0231   -5.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1354   -5.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8405   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5458   -5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2509   -6.3792    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.8437   -7.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9035   -5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9561   -6.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148   -6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4727   -6.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1870   -6.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9016   -6.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6160   -6.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3306   -6.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0450   -6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7596   -6.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4739   -6.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1885   -6.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9028   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3318   -6.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0464   -6.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7608   -6.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4754   -6.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1897   -6.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1895   -5.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5962   -7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107   -8.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251   -7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7396   -7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4541   -8.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1685   -7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5975   -8.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8844   -8.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5988   -7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0278   -8.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6002   -8.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6002   -8.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9859   -7.6117    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  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  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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  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  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008452

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-7,9,11-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-,39-37-/t48-/m1/s1

> <INCHI_KEY>
APEHGLQXFOZAEF-MHNOHXJZSA-N

> <FORMULA>
C50H80NO8P

> <MOLECULAR_WEIGHT>
854.1459

> <EXACT_MASS>
853.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.8358178577846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
8.940266462528257

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063968178

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745896892220329

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
273.04110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008452

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$