Mrv0541 02231222352D          

 61 60  0  0  1  0            999 V2000
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   18.3039  -10.2238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.3039  -11.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4194   -9.8167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1246   -9.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5350   -9.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4619   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6067  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3211   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7288  -11.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432  -11.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1225  -10.8332    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 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  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>
BMDB0008576

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=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/C50H88NO8P/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/h9,11,15,17,20-23,29,31,35,37,48H,6-8,10,12-14,16,18-19,24-28,30,32-34,36,38-47H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,31-29-,37-35-/t48-/m1/s1

> <INCHI_KEY>
TXALYSQBNAXWFT-FFKTVFGFSA-N

> <FORMULA>
C50H88NO8P

> <MOLECULAR_WEIGHT>
862.2094

> <EXACT_MASS>
861.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
104.23430248418435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
10.38795308919492

> <ALOGPS_LOGS>
-7.49

> <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>
268.57470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008576

> <GENERIC_NAME>
PC(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$