Mrv0541 02231222222D          

 63 62  0  0  1  0            999 V2000
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   18.4807   -9.7917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.4807  -10.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5962   -9.3846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0034  -10.0897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1891   -8.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3014   -8.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0065   -9.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7118   -8.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4169   -9.3846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0098  -10.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0696   -8.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9243   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7822   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3545   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0691   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2125   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3559   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3559   -8.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332  -11.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478  -10.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622  -11.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767  -10.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912  -11.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056  -10.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201  -11.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346  -10.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490  -11.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9070  -10.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214  -11.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3680  -10.3126    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
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 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
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 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 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  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 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
  2 63  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008389

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h20-23,30,32,36,38,50H,6-19,24-29,31,33-35,37,39-49H2,1-5H3/b22-20-,23-21-,32-30-,38-36-/t50-/m1/s1

> <INCHI_KEY>
ZQLMRIPQQLYBPX-MJNRMCEJSA-N

> <FORMULA>
C52H96NO8P

> <MOLECULAR_WEIGHT>
894.2943

> <EXACT_MASS>
893.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
111.52102605977487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
12.000933732528255

> <ALOGPS_LOGS>
-7.53

> <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>
275.54350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008389

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/24:1(15Z))

$$$$