Mrv0541 02231222232D          

 55 54  0  0  0  0            999 V2000
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   18.0878   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4982   -9.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2034   -8.8935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6105   -9.5986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7963   -8.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9085   -8.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6137   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3189   -8.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0241   -8.8935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.6169   -9.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6767   -8.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7293   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9617   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6762   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3907   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8196   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486   -9.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9630   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9630   -8.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5026  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7855  -10.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0684  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6458  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4946  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0604  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434  -10.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260  -10.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089  -10.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915  -10.1148    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
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 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
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 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>
BMDB0008393

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO7P/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/h20-23,25,27,31,33,38,41,45H,6-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b22-20-,23-21-,27-25-,33-31-,41-38-

> <INCHI_KEY>
LOIZABDCVPDYRX-KPLHBETISA-N

> <FORMULA>
C46H84NO7P

> <MOLECULAR_WEIGHT>
794.1354

> <EXACT_MASS>
793.598540559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
97.92078618490464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
9.726296383528254

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757929112

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
248.27600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008393

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/P-18:1(9Z))

$$$$