Mrv0541 02231221532D          

 54 53  0  0  1  0            999 V2000
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   16.4872  -12.4436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.6028  -12.0365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0099  -12.7417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.7183  -11.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4235  -12.0365    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   21.9878  -11.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1287  -12.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5139  -12.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286  -12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429  -12.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576  -12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3719  -12.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752  -12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895  -12.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042  -12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185  -12.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332  -12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6475  -12.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3621  -12.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3621  -11.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973  -13.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117  -13.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264  -13.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407  -13.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4843  -13.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6277  -13.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7724  -14.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3157  -12.9646    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
 13 14  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
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 22 23  1  0  0  0  0
 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
 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 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  2  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  1  0  0  0  0
 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  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>
BMDB0007946

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO8P/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/h14,16,20-21,41H,6-13,15,17-19,22-40H2,1-5H3/b16-14-,21-20-/t41-/m1/s1

> <INCHI_KEY>
XSSUJRSOHXBICQ-GPDPEMMZSA-N

> <FORMULA>
C43H82NO8P

> <MOLECULAR_WEIGHT>
772.0868

> <EXACT_MASS>
771.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.82265030107862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
8.723659060861587

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
231.90130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007946

> <GENERIC_NAME>
PC(15:0/20:2(11Z,14Z))

$$$$