Mrv0541 02231222182D          

 55 54  0  0  0  0            999 V2000
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   17.2923  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7027  -10.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8150  -11.1995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.0007   -9.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1130  -10.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8182  -10.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5234  -10.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2286  -10.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.8214  -11.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8812   -9.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9337  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4517  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3096  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0241  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4530  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1675  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1675   -9.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5752  -12.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1411  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4240  -12.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7070  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900  -12.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5673  -12.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8502  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4161  -12.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5479  -12.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304  -11.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134  -12.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959  -11.7157    0.0000 C   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  0  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
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 13 16  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
  6 38  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008327

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,38,41,45H,6-19,24-37,39-40,42-44H2,1-5H3/b22-20-,23-21-,41-38-

> <INCHI_KEY>
CRLRRUDVEGPSAN-WRPVVQBASA-N

> <FORMULA>
C46H88NO7P

> <MOLECULAR_WEIGHT>
798.1672

> <EXACT_MASS>
797.629840687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.95096914439188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(11Z)-icos-11-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
10.450139696861589

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
246.04280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008327

> <GENERIC_NAME>
PC(20:1(11Z)/P-18:1(9Z))

$$$$