Mrv0541 02231222332D          

 61 60  0  0  1  0            999 V2000
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   17.9307   -8.9372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2255   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9307   -9.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0463   -8.5301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4534   -9.2352    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.7514   -8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4566   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1618   -8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0887   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -8.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7846   -9.7515    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
  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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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 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 37  1  0  0  0  0
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 38  5  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  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>
BMDB0008541

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,29,31,48H,6-14,16,18-20,22,24-28,30,32-47H2,1-5H3/b17-15-,23-21-,31-29-/t48-/m1/s1

> <INCHI_KEY>
CAHVTALBVQRUQD-QSSZNQGRSA-N

> <FORMULA>
C50H94NO8P

> <MOLECULAR_WEIGHT>
868.257

> <EXACT_MASS>
867.671705501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
108.24878582565749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
11.473718059194919

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309192892

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
265.22490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008541

> <GENERIC_NAME>
PC(22:0/20:3(8Z,11Z,14Z))

$$$$