Mrv0541 02231222242D          

 61 60  0  0  1  0            999 V2000
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   19.8655  -11.4515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1603  -11.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2759  -11.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4552  -11.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8655  -12.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9811  -11.0444    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3882  -11.7495    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.5739  -10.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6862  -10.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3914  -11.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0966  -10.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8018  -11.0444    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.3946  -11.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4544  -10.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5069  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4525  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3104  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0249  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7394  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4538  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1684  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8828  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5973  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0262  -11.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7407  -11.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7407  -10.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470  -12.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615  -12.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2905  -12.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049  -12.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194  -12.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4339  -12.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483  -12.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4352  -12.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6645  -11.9724    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  2  0  0  0  0
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 26 27  1  0  0  0  0
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 28 29  2  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
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 40 41  1  0  0  0  0
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 44 45  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  1  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  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>
BMDB0008413

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,28,30,48H,6-14,16,18-20,22,24-27,29,31-47H2,1-5H3/b17-15-,23-21-,30-28-/t48-/m1/s1

> <INCHI_KEY>
UXPWZDOZHQMMKJ-XJWJHLQASA-N

> <FORMULA>
C50H94NO8P

> <MOLECULAR_WEIGHT>
868.257

> <EXACT_MASS>
867.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.10458689260574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
11.473718059194919

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309193598

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
265.22490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008413

> <GENERIC_NAME>
PC(20:3(8Z,11Z,14Z)/22:0)

$$$$