Mrv0541 02231221512D          

 53 52  0  0  1  0            999 V2000
   16.3082   -8.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6030   -8.6032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8978   -8.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0134   -8.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1927   -8.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7186   -8.1961    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1257   -8.9013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   18.4237   -7.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1289   -8.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8341   -7.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5393   -8.1961    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.1321   -8.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1919   -7.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2444   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6189   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3347   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0492   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7637   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4782   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4782   -7.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -9.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8858   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0292   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   -9.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1727   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6017   -9.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3161   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4595   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1740   -9.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8885   -9.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8885  -10.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5493   -9.2126    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
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 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  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007918

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,27,29,40H,6-7,9,11-12,17-18,21,24-26,28,30-39H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-,29-27-/t40-/m1/s1

> <INCHI_KEY>
RGCIWJSUIPUYAM-DSMUOFFXSA-N

> <FORMULA>
C42H72NO8P

> <MOLECULAR_WEIGHT>
749.9967

> <EXACT_MASS>
749.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
87.14883073601311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
6.831403769194921

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680202

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
231.76670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007918

> <GENERIC_NAME>
PC(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$