Mrv0541 02231221532D          

 54 53  0  0  1  0            999 V2000
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   16.3604  -11.3050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.8833  -11.6031    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   19.1813  -10.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8908  -10.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0023  -11.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8157  -11.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5304  -10.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448  -11.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9481  -10.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6624  -11.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771  -10.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8063  -10.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5206  -11.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2353  -10.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2353  -10.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699  -12.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844  -12.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990  -12.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9314  -12.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2184  -11.9144    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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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 31  5  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 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  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  6  1  0  0  0  0
 52 53  2  0  0  0  0
  2 54  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007947

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h20-21,23-24,28,30,41H,6-19,22,25-27,29,31-40H2,1-5H3/b21-20-,24-23-,30-28-/t41-/m1/s1

> <INCHI_KEY>
HPSXRQYORYXLNT-WPCOGVEASA-N

> <FORMULA>
C43H80NO8P

> <MOLECULAR_WEIGHT>
770.071

> <EXACT_MASS>
769.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.40056207604908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
8.361737404194919

> <ALOGPS_LOGS>
-7.47

> <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>
233.01790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007947

> <GENERIC_NAME>
PC(15:0/20:3(5Z,8Z,11Z))

$$$$