Mrv0541 02231222032D          

 51 50  0  0  0  0            999 V2000
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   17.3807   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6755   -8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7911   -9.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9703   -9.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4962   -8.9622    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9034   -9.6673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.0891   -8.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2014   -8.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9066   -8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   -8.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3169   -8.9622    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9098   -9.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9696   -8.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0221   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -9.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1111   -8.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -9.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401   -8.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2545   -9.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690   -8.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6835   -9.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3980   -8.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1125   -9.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8269   -8.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414   -9.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2559   -8.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2559   -8.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0784  -10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3613  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557  -10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5045  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874  -10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533  -10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188  -10.5915    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
 18 17  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
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 27 26  1  0  0  0  0
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 29 28  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
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 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
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 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
  6 36  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008093

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,34,37,41H,6-15,17,19-33,35-36,38-40H2,1-5H3/b18-16-,37-34-

> <INCHI_KEY>
QZDZCTPKRWPFFS-RTVLTNFHSA-N

> <FORMULA>
C42H82NO7P

> <MOLECULAR_WEIGHT>
744.0767

> <EXACT_MASS>
743.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.31296822511116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
9.033786693528256

> <ALOGPS_LOGS>
-7.53

> <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>
226.52220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008093

> <GENERIC_NAME>
PC(18:1(11Z)/P-16:0)

$$$$