Mrv0541 02231222342D          

 56 55  0  0  1  0            999 V2000
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   18.5789   -8.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.9893   -8.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6945   -8.3729    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1016   -9.0781    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.3996   -7.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1048   -8.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8100   -7.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5152   -8.3729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.1080   -9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1678   -7.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2204   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5936   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8817   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5962   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3107   -8.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0252   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4541   -8.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5872   -9.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8643  -10.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3091   -9.3305    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
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 12 13  1  0  0  0  0
 13 14  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 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54  6  1  0  0  0  0
  2 56  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008560

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-27-19-17-15-13-11-9-7-2/h20-21,43H,6-19,22-42H2,1-5H3/b21-20-/t43-/m1/s1

> <INCHI_KEY>
ZUXGIUOJOYYFTC-MHBLLLATSA-N

> <FORMULA>
C45H88NO8P

> <MOLECULAR_WEIGHT>
802.1559

> <EXACT_MASS>
801.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.1971387412034

> <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-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
9.974718047528254

> <ALOGPS_LOGS>
-7.59

> <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>
239.98670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008560

> <GENERIC_NAME>
PC(22:1(13Z)/15:0)

$$$$