Mrv0541 02231222422D          

 61 60  0  0  1  0            999 V2000
   24.1949   -7.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4896   -7.5818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7845   -7.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9000   -7.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793   -7.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4896   -8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6052   -7.1747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.0124   -7.8799    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.1981   -6.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3104   -6.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0155   -7.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7207   -6.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4259   -7.1747    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.0187   -7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0785   -6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1311   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3622   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0766   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5056   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2201   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6490   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3635   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0780   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7925   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5070   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2214   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9359   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6504   -7.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3648   -7.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3648   -6.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2001   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9146   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6291   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3435   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4869   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2015   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9159   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6304   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3449   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0594   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7738   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4883   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2028   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9173   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6318   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3462   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0607   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7752   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7752   -9.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3770   -8.2893    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
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 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  2  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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 43 44  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  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  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 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>
BMDB0008668

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H90NO8P/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/h14,16,20,22,25,27,30,32,36,38,48H,6-13,15,17-19,21,23-24,26,28-29,31,33-35,37,39-47H2,1-5H3/b16-14-,22-20-,27-25-,32-30-,38-36-/t48-/m1/s1

> <INCHI_KEY>
NFEZPFWTONOGNU-GDHSNESHSA-N

> <FORMULA>
C50H90NO8P

> <MOLECULAR_WEIGHT>
864.2253

> <EXACT_MASS>
863.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
104.794475007768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
10.749874745861586

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064424995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745888111558158

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
267.45810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008668

> <GENERIC_NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/20:0)

$$$$