Mrv0541 02231222162D          

 55 54  0  0  0  0            999 V2000
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   17.5378  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5378  -11.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   -9.8756    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0605  -10.5808    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.3585   -9.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0637   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689   -9.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4741   -9.8756    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0669  -10.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1267   -9.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1792  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1261   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6985  -10.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4130   -9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4130   -9.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6696  -11.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2355  -11.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0957  -11.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787  -11.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0760  -11.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589  -11.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414  -11.0970    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
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 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
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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>
BMDB0008294

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO7P/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/h21,23,38,41,45H,6-20,22,24-37,39-40,42-44H2,1-5H3/b23-21-,41-38-

> <INCHI_KEY>
AUALMVXSBBFVSO-MOVUKYBSSA-N

> <FORMULA>
C46H90NO7P

> <MOLECULAR_WEIGHT>
800.1831

> <EXACT_MASS>
799.645490751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.54059075678302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
10.812061353528257

> <ALOGPS_LOGS>
-7.61

> <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>
244.92620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008294

> <GENERIC_NAME>
PC(20:0/P-18:1(9Z))

$$$$