Mrv0541 02231221532D          

 54 53  0  0  1  0            999 V2000
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   16.8309   -9.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.4725   -9.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5723   -9.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0014   -9.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157   -9.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4190   -9.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1333   -9.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8479   -9.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5623   -9.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2770   -9.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9913   -9.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7059   -9.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7059   -8.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411  -10.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555  -11.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702  -10.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845  -11.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8281  -11.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2571  -11.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6861  -10.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6201  -10.5288    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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 31 32  2  0  0  0  0
 31  5  1  0  0  0  0
 33 34  1  0  0  0  0
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 38 39  2  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 44 45  2  0  0  0  0
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 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  6  1  0  0  0  0
 52 53  2  0  0  0  0
  2 54  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007949

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCC(=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/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,28,30,41H,6-13,15,17-19,22,25-27,29,31-40H2,1-5H3/b16-14-,21-20-,24-23-,30-28-/t41-/m1/s1

> <INCHI_KEY>
ZSWHHKKYMMYPPD-MSZSINMWSA-N

> <FORMULA>
C43H78NO8P

> <MOLECULAR_WEIGHT>
768.0551

> <EXACT_MASS>
767.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.30840764961152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
7.999815747528257

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
234.13450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007949

> <GENERIC_NAME>
PC(15:0/20:4(5Z,8Z,11Z,14Z))

$$$$