Mrv0541 02231222342D          

 55 54  0  0  1  0            999 V2000
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   18.4905   -6.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.6061   -6.0157    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0132   -6.7209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.3112   -5.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7216   -5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4268   -6.0157    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   24.1320   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -6.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5052   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -6.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -6.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -6.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -6.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -6.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9354   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3644   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7933   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5078   -6.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4878   -7.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9168   -7.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7761   -7.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1618   -7.0028    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
  3  5  1  0  0  0  0
  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
 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
 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 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 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>
BMDB0008558

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h19-20,42H,6-18,21-41H2,1-5H3/b20-19-/t42-/m1/s1

> <INCHI_KEY>
RSKUBXWDAIDNLE-HSEDGGQWSA-N

> <FORMULA>
C44H86NO8P

> <MOLECULAR_WEIGHT>
788.1293

> <EXACT_MASS>
787.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.10644697952706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
9.53014938252825

> <ALOGPS_LOGS>
-7.64

> <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>
235.38570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008558

> <GENERIC_NAME>
PC(22:1(13Z)/14:0)

$$$$