Mrv0541 02231222182D          

 61 60  0  0  1  0            999 V2000
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   18.1173  -10.2238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.5277  -10.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1173  -11.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2328   -9.8167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6400  -10.5218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.9380   -9.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7043   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4188  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9911  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1346   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8491  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2780  -10.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9925   -9.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9064  -10.6858    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
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 18 19  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
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 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>
BMDB0008320

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=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/C50H88NO8P/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/h8,10,14,16,20-23,25,27,31,33,48H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-47H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,33-31-/t48-/m1/s1

> <INCHI_KEY>
PMEGQTAPMLGFBO-AICWAUARSA-N

> <FORMULA>
C50H88NO8P

> <MOLECULAR_WEIGHT>
862.2094

> <EXACT_MASS>
861.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
103.90278188049759

> <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-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
10.38795308919492

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060262

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
268.57470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008320

> <GENERIC_NAME>
PC(20:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$