Mrv0541 02231222142D          

 57 56  0  0  1  0            999 V2000
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   20.5746  -11.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3953  -11.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4830  -11.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975  -11.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3409  -11.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554  -11.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699  -11.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844  -11.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988  -11.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9133  -11.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278  -11.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422  -11.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0568  -11.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4857  -11.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2002  -11.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6291  -11.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6291  -10.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933  -13.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6019  -12.4635    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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 11 12  1  0  0  0  0
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 23 24  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
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
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 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 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>
BMDB0008268

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO8P/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/h17,19,44H,6-16,18,20-43H2,1-5H3/b19-17-/t44-/m1/s1

> <INCHI_KEY>
FFUSYBVVEOYOMV-VPMPJQFESA-N

> <FORMULA>
C46H90NO8P

> <MOLECULAR_WEIGHT>
816.1825

> <EXACT_MASS>
815.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.53736188580558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
10.419286712528253

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
244.58770000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008268

> <GENERIC_NAME>
PC(20:0/18:1(11Z))

$$$$