Mrv0541 02231222402D          

 61 60  0  0  1  0            999 V2000
   25.2379   -7.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5326   -7.9851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8274   -7.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9430   -7.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1221   -7.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5326   -8.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6483   -7.5780    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0555   -8.2831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.2412   -6.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3535   -7.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0587   -7.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7640   -7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4692   -7.5780    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.0621   -8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1744   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5461   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9751   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4042   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2623   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9769   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6913   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8350   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5496   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2641   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9786   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6931   -7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4077   -7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4077   -6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2420   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9565   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1001   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8146   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1017   -8.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8180   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8180  -10.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3021   -8.6926    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
 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 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  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  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>
BMDB0008641

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H84NO8P/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/h9,11,14-17,20-23,25,27,29-32,48H,6-8,10,12-13,18-19,24,26,28,33-47H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-/t48-/m1/s1

> <INCHI_KEY>
PMZCSQZESRNNEI-AVCHWEKFSA-N

> <FORMULA>
C50H84NO8P

> <MOLECULAR_WEIGHT>
858.1776

> <EXACT_MASS>
857.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.01993429059303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
9.664109775861585

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593162931035

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
270.8079000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008641

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/20:4(8Z,11Z,14Z,17Z))

$$$$