Mrv0541 02231222342D          

 57 56  0  0  0  0            999 V2000
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   17.8128   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2232   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8128   -9.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3356   -8.6558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.6336   -7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0439   -7.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   -7.9506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   23.4543   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3985   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5419   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8288   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9722   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8301   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2591   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9736   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6880   -7.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3510   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9165   -9.5799    0.0000 C   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  0  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
 12 13  1  0  0  0  0
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 13 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
 41 40  2  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  1  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
  6 40  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008555

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h40,43,47H,6-39,41-42,44-46H2,1-5H3/b43-40-

> <INCHI_KEY>
SDWOXAMRJOFVSY-SATDTQGDSA-N

> <FORMULA>
C48H96NO7P

> <MOLECULAR_WEIGHT>
830.2521

> <EXACT_MASS>
829.692440943

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.72560048758396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(docosanoyloxy)-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
12.063120340194924

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
253.01160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008555

> <GENERIC_NAME>
PC(22:0/P-18:0)

$$$$