Mrv0541 02231222212D          

 55 54  0  0  1  0            999 V2000
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   17.4101   -9.7327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.0516   -9.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4261   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5695   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2840   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2680  -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
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  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
 36 37  2  0  0  0  0
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 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
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 47 48  1  0  0  0  0
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 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>
BMDB0008364

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=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/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,23,25,28,30,42H,6-19,22,24,26-27,29,31-41H2,1-5H3/b21-20-,25-23-,30-28-/t42-/m1/s1

> <INCHI_KEY>
LLSOYDYFSWVKOU-ZOVMTBBQSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.0975

> <EXACT_MASS>
783.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.05165813755698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
8.806306069194918

> <ALOGPS_LOGS>
-7.49

> <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>
237.61890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008364

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/16:0)

$$$$