Mrv0541 02231222452D          

 57 56  0  0  0  0            999 V2000
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   23.4913   -7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0143   -7.8215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.3124   -6.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7228   -6.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1333   -7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7904   -7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2194   -7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   -7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6485   -7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630   -7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0776   -7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2212   -7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9357   -7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5083   -7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6519   -7.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3664   -7.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3664   -6.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6229   -8.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0287   -8.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -8.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5941   -8.7458    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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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 38 39  2  0  0  0  0
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 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  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
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
  6 40  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008719

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,40,43,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,43-40-

> <INCHI_KEY>
KHICPJOTTBGGJP-LXZOKQGKSA-N

> <FORMULA>
C48H86NO7P

> <MOLECULAR_WEIGHT>
820.1727

> <EXACT_MASS>
819.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.82672404310654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
10.253512056861586

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141895474

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
258.5946

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008719

> <GENERIC_NAME>
PC(22:5(7Z,10Z,13Z,16Z,19Z)/P-18:0)

$$$$