Mrv0541 02231222212D          

 57 56  0  0  1  0            999 V2000
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   17.4396   -9.7917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.2603   -8.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0810   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8832   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5990   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0280   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1714   -9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859   -9.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3148   -8.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790  -10.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935  -11.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3859  -10.4108    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
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  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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 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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 26 27  1  0  0  0  0
 27 28  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  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36  5  1  0  0  0  0
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 39 38  1  0  0  0  0
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 41 40  2  0  0  0  0
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 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  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
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008372

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24-26,29-32,44H,6-8,10,12-14,16,18-19,23,27-28,33-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-,26-25-,31-29-,32-30-/t44-/m1/s1

> <INCHI_KEY>
PXWMAVXORZYSKF-KLMYNGQASA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.68220440545129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
8.247756772528257

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467614

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219937966388

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.28730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008372

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z))

$$$$