Mrv0541 02231222392D          

 61 60  0  0  1  0            999 V2000
   24.4699   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7647   -8.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0595   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1751   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3544   -8.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7647   -9.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8802   -7.9801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.2874   -8.6852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.4731   -7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5854   -7.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2906   -7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9958   -7.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7010   -7.9801    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.2938   -8.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3536   -7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4061   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6372   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3517   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0662   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7807   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4951   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2096   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9241   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6385   -7.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3530   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0675   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7820   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4965   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2109   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9254   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6399   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6399   -7.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4752   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1896   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9041   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0476   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7621   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4765   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1910   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9055   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6199   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3344   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0489   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7634   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1923   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9068   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6213   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3357   -9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0502   -9.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0502  -10.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4654   -9.1438    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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  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>
BMDB0008638

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,29-32,35,37,48H,6-13,15,17-19,24,26,28,33-34,36,38-47H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-/t48-/m1/s1

> <INCHI_KEY>
TVFZCOGIQILUFS-LNKIIHJVSA-N

> <FORMULA>
C50H86NO8P

> <MOLECULAR_WEIGHT>
860.1935

> <EXACT_MASS>
859.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.58530213765391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
10.026031432528255

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7442172537813265

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
269.69130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008638

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/20:3(5Z,8Z,11Z))

$$$$