Mrv0541 02251202212D          

 61 60  0  0  1  0            999 V2000
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   15.5299   -2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5393   -5.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0443   -6.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3541   -7.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1595   -7.2565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.7170   -7.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5224   -7.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8322   -9.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2483   -8.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.8591   -8.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6645   -8.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9123   -7.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3547   -6.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6025   -5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6288   -5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1332   -7.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8232   -6.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
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 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 51 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
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 23 61  1  6  0  0  0
M  CHG  2  52  -1  57   1
M  END
> <DATABASE_ID>
FDB025924

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H88NO8P/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/h8,10,14,16,20,22,25,27,30,32,36,38,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-29,31,33-35,37,39-47H2,1-5H3/t48-/m1/s1

> <INCHI_KEY>
BINZSSJRRWYPEG-QSCHNALKSA-N

> <FORMULA>
C50H88NO8P

> <MOLECULAR_WEIGHT>
862.2094

> <EXACT_MASS>
861.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
103.71082037134296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.55

> <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>
1.8550572064424995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745888111558158

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
268.57470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025924

> <GENERIC_NAME>
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)

$$$$