Mrv0541 02231222242D          

 61 60  0  0  1  0            999 V2000
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   19.7182   -9.6738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.1286   -9.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8337   -9.2667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2409   -9.9719    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   22.5389   -8.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2441   -9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3052   -9.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -9.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7342   -9.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1631   -9.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776   -9.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -9.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3065   -9.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4500   -9.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1644   -9.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8789   -9.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5934   -9.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7142  -10.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1431  -10.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576  -10.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721  -10.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2879  -10.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6645  -10.2831    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  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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  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>
BMDB0008417

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H84NO8P/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/h14-17,20-23,25,27-28,30-31,33,37,39,48H,6-13,18-19,24,26,29,32,34-36,38,40-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,39-37-/t48-/m1/s1

> <INCHI_KEY>
DCDPIPYHRHXSBN-CIQBLZRBSA-N

> <FORMULA>
C50H84NO8P

> <MOLECULAR_WEIGHT>
858.1776

> <EXACT_MASS>
857.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
101.16512115539075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
9.664109775861585

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572063969684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745836960716003

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
270.8079

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008417

> <GENERIC_NAME>
PC(20:3(8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$