Mrv0541 02231222382D          

 63 62  0  0  1  0            999 V2000
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   24.8057   -8.2890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   26.2161   -8.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8057   -9.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9213   -7.8819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.3285   -8.5870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.5142   -7.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6265   -7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3316   -7.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   -7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7420   -7.8819    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.3348   -8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4472   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8204   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6783   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3927   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1073   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2507   -8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2520   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6809   -7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6809   -7.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8018   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5162   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9452   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0886   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2321   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9465   -9.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0899   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6342   -8.9670    0.0000 H   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  6  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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 13 16  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
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 42 43  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008612

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,50H,6-13,18-19,24-49H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t50-/m1/s1

> <INCHI_KEY>
VJSOACABTXELFU-MRCOSCMPSA-N

> <FORMULA>
C52H96NO8P

> <MOLECULAR_WEIGHT>
894.2943

> <EXACT_MASS>
893.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
110.97751697355397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
12.000933732528255

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
275.54350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008612

> <GENERIC_NAME>
PC(22:2(13Z,16Z)/22:2(13Z,16Z))

$$$$