Mrv0541 02231222362D          

 55 54  0  0  1  0            999 V2000
   24.6860   -7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9807   -7.6211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2756   -7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3911   -7.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5704   -7.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9807   -8.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0963   -7.2140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5035   -7.9191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.6892   -6.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8015   -6.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5066   -7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2118   -6.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9170   -7.2140    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.5098   -7.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   -6.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6222   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1388   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8532   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5677   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2822   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9967   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4257   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1401   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8546   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5691   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2836   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9981   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7125   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4270   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1415   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -6.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9780   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6925   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4070   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1215   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8360   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5505   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2649   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9794   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6939   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4083   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5518   -8.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2663   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2663   -9.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8975   -8.4072    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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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>
BMDB0008591

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13-16,19-20,42H,6-12,17-18,21-41H2,1-5H3/b15-13-,16-14-,20-19-/t42-/m1/s1

> <INCHI_KEY>
AHJIOIOFNHUXKJ-GXAHKNHCSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.0975

> <EXACT_MASS>
783.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.38364123891517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
8.806306069194918

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
237.61890000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008591

> <GENERIC_NAME>
PC(22:2(13Z,16Z)/14:1(9Z))

$$$$