Mrv0541 02231222092D          

 51 50  0  0  0  0            999 V2000
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   19.9638   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3741   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5534   -8.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0793   -7.9506    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4865   -8.6558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.6722   -7.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7845   -7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4896   -7.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1949   -7.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9000   -7.9506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.4929   -8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5527   -7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6052   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073   -8.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9797   -8.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6942   -7.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4087   -8.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1231   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8376   -7.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5521   -8.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2666   -8.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9811   -7.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6955   -8.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4100   -7.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245   -8.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8390   -7.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9444   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3705   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6535   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364   -9.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2194   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019   -9.5799    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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 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
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 43 42  1  0  0  0  0
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 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>
BMDB0008192

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO7P/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/h14,16,20,22,25,27,34,37,41H,6-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,27-25-,37-34-

> <INCHI_KEY>
XRJDZRCUSSFZDP-LHKYHRLFSA-N

> <FORMULA>
C42H78NO7P

> <MOLECULAR_WEIGHT>
740.045

> <EXACT_MASS>
739.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.66553612323743

> <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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
8.30994338019492

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405289

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7578621516935025

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
228.75540000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008192

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/P-16:0)

$$$$