Mrv0541 02231222312D          

 61 60  0  0  1  0            999 V2000
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   23.5209   -7.7690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8156   -7.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9314   -7.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1104   -7.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5209   -8.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6366   -7.3618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0437   -8.0671    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.2294   -6.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3418   -6.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0470   -7.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7523   -6.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4575   -7.3618    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.0503   -8.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1627   -7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9633   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779   -7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3924   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5360   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2506   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6796   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3942   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1087   -7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5378   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2522   -7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9668   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3958   -7.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8012   -8.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9448   -8.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6593   -8.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2806   -8.5061    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  2  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
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 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  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>
BMDB0008516

> <DATABASE_NAME>
bmdb

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

> <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/h9,11,14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-8,10,12-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-,39-37-/t48-/m1/s1

> <INCHI_KEY>
GILJCAGAMFVHNE-QEOOLSSISA-N

> <FORMULA>
C50H80NO8P

> <MOLECULAR_WEIGHT>
854.1459

> <EXACT_MASS>
853.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.33581711376505

> <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)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]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>
BMDB0008516

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$