Mrv0541 02231222262D          

 61 60  0  0  1  0            999 V2000
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   24.7763   -7.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0711   -7.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1867   -7.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3659   -7.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7763   -8.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8918   -7.4202    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2990   -8.1254    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4847   -6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5970   -7.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3022   -7.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0074   -7.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7125   -7.4202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   30.4177   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6487   -7.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3633   -7.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0776   -7.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7923   -7.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5066   -7.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2212   -7.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6501   -7.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3645   -7.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0791   -7.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7934   -7.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5081   -7.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2224   -7.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9370   -7.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6514   -7.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6512   -6.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7723   -8.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4868   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2012   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157   -8.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6302   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3446   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3460   -8.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4894   -8.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5458   -8.6528    0.0000 H   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  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  2  0  0  0  0
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 44 45  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008451

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,25,27-28,30-31,33-34,36,48H,6-7,9,11-13,18-19,24,26,29,32,35,37-47H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-/t48-/m1/s1

> <INCHI_KEY>
KTDIQEHBQAZITM-VKQJJNQHSA-N

> <FORMULA>
C50H82NO8P

> <MOLECULAR_WEIGHT>
856.1617

> <EXACT_MASS>
855.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.55232461406283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
9.302188119194923

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219016508617

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
271.9245000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008451

> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$