Mrv0541 02231222222D          

 55 54  0  0  0  0            999 V2000
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   23.4837   -7.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8583   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0017   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1452   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2886   -7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0030   -7.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5400   -8.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 36 37  2  0  0  0  0
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 43 42  1  0  0  0  0
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 47 46  1  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>
BMDB0008391

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC\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/C46H86NO7P/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/h20,22,25,27,31,33,38,41,45H,6-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b22-20-,27-25-,33-31-,41-38-

> <INCHI_KEY>
PLWKPRNKSDXLNG-KZWPABEFSA-N

> <FORMULA>
C46H86NO7P

> <MOLECULAR_WEIGHT>
796.1513

> <EXACT_MASS>
795.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.78309724640363

> <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)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
10.08821804019492

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757927944

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
247.15940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008391

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/P-18:0)

$$$$