Mrv0541 02231222192D          

 57 56  0  0  1  0            999 V2000
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   18.9128   -8.5639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.0284   -8.1568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4356   -8.8620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.7335   -7.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1439   -7.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5543   -8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6419   -8.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -8.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -8.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -8.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -8.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142   -8.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9288   -8.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6432   -8.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578   -8.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0721   -8.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7867   -8.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5010   -8.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2156   -8.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9300   -8.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6446   -8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3590   -8.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0736   -8.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7879   -8.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7877   -7.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4812   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9101   -9.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7681   -9.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8296   -9.1143    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
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  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 36  5  1  0  0  0  0
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 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
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 53 52  1  0  0  0  0
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 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008337

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24,29,31,44H,6-13,18-19,23,25-28,30,32-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,31-29-/t44-/m1/s1

> <INCHI_KEY>
WTLVSDIWQGLEAN-MFMUPFOOSA-N

> <FORMULA>
C46H82NO8P

> <MOLECULAR_WEIGHT>
808.1189

> <EXACT_MASS>
807.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.76124006273713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
8.971600085861589

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
249.0541000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008337

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))

$$$$