Mrv0541 02231222292D          

 53 52  0  0  0  0            999 V2000
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   23.1852   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0059   -6.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4163   -6.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1215   -6.9291    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.7143   -7.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8266   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4853   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9142   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6287   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0577   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7722   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2011   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9156   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3445   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0590   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7735   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4880   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2025   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7234   -8.5585    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
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 36 37  2  0  0  0  0
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 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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 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
  6 38  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008488

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-35,37-38,40-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,39-36-

> <INCHI_KEY>
YNVRQZFWYTWRSS-IXSFRKHYSA-N

> <FORMULA>
C44H80NO7P

> <MOLECULAR_WEIGHT>
766.0823

> <EXACT_MASS>
765.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.35644296858092

> <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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
8.837159053528254

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822442

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
239.07400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008488

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/P-16:0)

$$$$