Mrv0541 02231222362D          

 57 56  0  0  0  0            999 V2000
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   18.4905   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6061   -6.6640    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0132   -7.3691    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.3112   -6.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7216   -6.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4268   -6.6640    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   24.1320   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9354   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6499   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3644   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0789   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5078   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9368   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6513   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3657   -6.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3657   -5.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7735   -8.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0564   -8.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3394   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6223   -8.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1882   -8.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3314   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143   -8.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8973   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0287   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -8.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -7.8853    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  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  2  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>
BMDB0008589

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO7P/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/h20-23,40,43,47H,6-19,24-39,41-42,44-46H2,1-5H3/b22-20-,23-21-,43-40-

> <INCHI_KEY>
JLVZEZTUUWTBQT-FZHXXZEZSA-N

> <FORMULA>
C48H92NO7P

> <MOLECULAR_WEIGHT>
826.2203

> <EXACT_MASS>
825.661140815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
104.24684335424872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(13Z)-docos-13-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
11.339277026861591

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
255.24480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008589

> <GENERIC_NAME>
PC(22:1(13Z)/P-18:1(9Z))

$$$$