Mrv0541 02231222412D          

 57 56  0  0  0  0            999 V2000
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   24.4718   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8822   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4718   -9.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5874   -7.9506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9946   -8.6558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.2925   -7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7029   -7.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4081   -7.9506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.0009   -8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1133   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2009   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9154   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6299   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3443   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0588   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2023   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9168   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3457   -7.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6326   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3470   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6036   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5755   -9.5799    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
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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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 36 37  1  0  0  0  0
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 38 39  2  0  0  0  0
 41 40  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>
BMDB0008653

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO7P/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/h14,16,20,22,25-26,29,31,40,43,47H,6-13,15,17-19,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3/b16-14-,22-20-,26-25-,31-29-,43-40-

> <INCHI_KEY>
HPVYKCPKEVVBSW-DDSLUFNQSA-N

> <FORMULA>
C48H88NO7P

> <MOLECULAR_WEIGHT>
822.1886

> <EXACT_MASS>
821.629840687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.85091323531495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
10.615433713528255

> <ALOGPS_LOGS>
-7.42

> <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>
257.478

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008653

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/P-18:0)

$$$$