Mrv0541 02231222152D          

 59 58  0  0  1  0            999 V2000
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   17.1941   -8.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.6045   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7838   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3096   -7.9506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7168   -8.6558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.0148   -7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7200   -7.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4252   -7.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8355   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6377   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3535   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0679   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2114   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9259   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6403   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3548   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0693   -7.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -9.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -9.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -9.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -9.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -9.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768   -9.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6204   -9.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2680   -9.0554    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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 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
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
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 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  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008279

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=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/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,33,35,46H,6-14,16,18-20,22,24-26,28,30-32,34,36-45H2,1-5H3/b17-15-,23-21-,29-27-,35-33-/t46-/m1/s1

> <INCHI_KEY>
UAVRPIXHIHJERN-CBTSKTMBSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.7517555683653

> <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-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
257.13950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008279

> <GENERIC_NAME>
PC(20:0/20:4(5Z,8Z,11Z,14Z))

$$$$