Mrv0541 02231222202D          

 55 54  0  0  0  0            999 V2000
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   19.8358   -9.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3585  -10.2467    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   25.4772   -9.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1373   -9.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519   -9.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5662   -9.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -9.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9952   -9.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7098   -9.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4241   -9.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1387   -9.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8530   -9.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5677   -9.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2820   -9.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9966   -9.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7107   -8.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1188  -11.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9396  -10.7629    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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 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
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 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
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 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
  6 38  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008360

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,38,41,45H,6-13,15,17-19,24-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,23-21-,41-38-

> <INCHI_KEY>
MNYVVMFJSOVVPD-HGCMYEHPSA-N

> <FORMULA>
C46H86NO7P

> <MOLECULAR_WEIGHT>
796.1513

> <EXACT_MASS>
795.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.66759821236845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
10.08821804019492

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
247.15940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008360

> <GENERIC_NAME>
PC(20:2(11Z,14Z)/P-18:1(9Z))

$$$$