Mrv0541 02231222042D          

 57 56  0  0  1  0            999 V2000
   18.6359   -8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9307   -9.3988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2255   -8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3411   -9.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5204   -9.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9307  -10.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0463   -8.9917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4534   -9.6968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6391   -8.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7514   -8.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4566   -8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1618   -8.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8670   -8.9917    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.4598   -9.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5196   -8.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5721   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0901   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2336   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9480   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6625   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3770   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0914   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8059   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8059   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7859  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9294  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3583  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5017  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2162  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2162  -11.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7591  -10.0376    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  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  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 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008115

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-25,27,44H,6-7,9,11-13,15,17-19,23,26,28-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,27-25-/t44-/m1/s1

> <INCHI_KEY>
SWOKEJBWARJLGN-ORKYUJCWSA-N

> <FORMULA>
C46H82NO8P

> <MOLECULAR_WEIGHT>
808.1189

> <EXACT_MASS>
807.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.88417484311839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
8.971600085861589

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192927

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
249.0541000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008115

> <GENERIC_NAME>
PC(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))

$$$$