Mrv0541 02231222292D          

 55 54  0  0  1  0            999 V2000
   24.1654   -7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4602   -8.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7550   -7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8706   -8.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0498   -8.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4602   -9.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5757   -7.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9829   -8.5281    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.1686   -7.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2809   -7.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9861   -7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6913   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3964   -7.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.9893   -8.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0491   -6.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1016   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4761   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1906   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9050   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6195   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3340   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0485   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7630   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4774   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1919   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9064   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6208   -8.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3353   -7.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3353   -6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0287   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7431   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1721   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8865   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3155   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7444   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3168   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0312   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7457   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7457  -10.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3475   -8.8983    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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 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 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  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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 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  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008495

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,28,30,42H,6-7,9,11-13,15,17-19,22,24,26-27,29,31-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-,30-28-/t42-/m1/s1

> <INCHI_KEY>
SUZYROYNFNQALJ-MHEIZRSESA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.0658

> <EXACT_MASS>
779.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.51848640421497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
8.082462755861588

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
239.85210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008495

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)

$$$$