Mrv0541 02231222272D          

 62 61  0  0  0  0            999 V2000
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   20.2249   -7.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7476   -8.0015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   23.0456   -6.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4560   -6.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5262   -7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2409   -7.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9552   -7.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6698   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6710   -7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3856   -7.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1000   -7.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0998   -6.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -8.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -8.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -8.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -8.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354   -8.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499   -8.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -8.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788   -8.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7933   -8.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078   -8.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  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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 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008453

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,30,32,36,38,50H,6-14,16,18-20,22,24-29,31,33-35,37,39-49H2,1-5H3/b17-15-,23-21-,32-30-,38-36-

> <INCHI_KEY>
MFVZIUSLYXNKPN-UPSKNFKDSA-N

> <FORMULA>
C52H96NO8P

> <MOLECULAR_WEIGHT>
894.2943

> <EXACT_MASS>
893.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
110.90390092886793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetracosanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
12.000933732528255

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
275.54350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008453

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/24:0)

$$$$