Mrv0541 02231222292D          

 55 54  0  0  0  0            999 V2000
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   22.0248   -9.3924    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   25.1436   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2312   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8036   -8.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2325   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9470   -8.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6614   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3760   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8049   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5194   -8.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2339   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9483   -8.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6628   -9.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0403   -9.9086    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
  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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 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
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 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  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>
BMDB0008490

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO7P/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/h8,10,14,16-17,19-20,22,25,27,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,41-38-

> <INCHI_KEY>
CRMVSSHWYQUQEP-IDSBLRLXSA-N

> <FORMULA>
C46H82NO7P

> <MOLECULAR_WEIGHT>
792.1195

> <EXACT_MASS>
791.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.92492644037164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
9.364374726861588

> <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>
-4.757862141822442

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
249.39260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008490

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/P-18:1(11Z))

$$$$