Mrv0541 02231222182D          

 61 60  0  0  1  0            999 V2000
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   18.2057  -11.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.3212  -10.6122    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7284  -11.3174    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.0264  -10.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4368  -10.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5072  -11.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217  -10.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9457  -11.4814    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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 36  5  1  0  0  0  0
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 51 52  1  0  0  0  0
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 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  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008318

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,31,33,48H,6-13,15,17-19,24,26,28-30,32,34-47H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,33-31-/t48-/m1/s1

> <INCHI_KEY>
DFPIMXAFTWITSV-CMOKSHSASA-N

> <FORMULA>
C50H90NO8P

> <MOLECULAR_WEIGHT>
864.2253

> <EXACT_MASS>
863.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
105.00250479334309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
10.749874745861586

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060262

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
267.45810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008318

> <GENERIC_NAME>
PC(20:1(11Z)/22:4(7Z,10Z,13Z,16Z))

$$$$