Mrv0541 02231222042D          

 55 54  0  0  1  0            999 V2000
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   17.3217   -9.7033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.7321   -9.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4373   -9.2962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8445  -10.0013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.1425   -8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8476   -9.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5529   -8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2580   -9.2962    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.8508  -10.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9106   -8.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9632   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9087   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0522   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6246   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0535   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7680   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4825   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1969   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1969   -8.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4625  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1770  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6073  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1698  -10.3715    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
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  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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 13 16  1  0  0  0  0
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 25 24  1  0  0  0  0
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 29 28  1  0  0  0  0
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 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
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 47 46  1  0  0  0  0
 48 47  2  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  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008106

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,42H,6-14,16,18-19,24-26,28,30-41H2,1-5H3/b17-15-,22-20-,23-21-,29-27-/t42-/m1/s1

> <INCHI_KEY>
KATPUHPZOZWFBR-ZBFGQIGBSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.0817

> <EXACT_MASS>
781.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.37606374416237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391408

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
238.7355000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008106

> <GENERIC_NAME>
PC(18:1(9Z)/18:3(6Z,9Z,12Z))

$$$$