Mrv0541 02231222332D          

 61 60  0  0  1  0            999 V2000
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   17.9994   -7.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.4098   -7.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5891   -7.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9994   -8.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1150   -7.4890    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.5222   -8.1941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.7079   -6.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8201   -7.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5253   -7.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2305   -7.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9357   -7.4890    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   23.5883   -6.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6409   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7285   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5878   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3022   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0167   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7312   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4457   -7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4243   -8.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388   -9.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2823   -9.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5691   -9.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9752   -8.6233    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  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  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008544

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,29,31,35,37,48H,6-8,10,12-14,16,18-20,22,24-28,30,32-34,36,38-47H2,1-5H3/b11-9-,17-15-,23-21-,31-29-,37-35-/t48-/m1/s1

> <INCHI_KEY>
OOXNKNWJYSZSBM-WECTVZTJSA-N

> <FORMULA>
C50H90NO8P

> <MOLECULAR_WEIGHT>
864.2253

> <EXACT_MASS>
863.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.86675945890211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
10.749874745861586

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
267.45810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008544

> <GENERIC_NAME>
PC(22:0/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$