Mrv1572004261619272D          

 66 65  0  0  1  0            999 V2000
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   27.7322   -7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7309   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7296   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -7.0638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7257   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4453   -2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   -4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 42  1  0  0  0  0
 47 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 41  1  0  0  0  0
 49  3  1  0  0  0  0
 49  4  1  0  0  0  0
 49  5  1  0  0  0  0
 49 42  1  0  0  0  0
 50 48  2  0  0  0  0
 53 43  1  0  0  0  0
 53 45  1  0  0  0  0
 54 44  1  0  0  0  0
 55 46  1  0  0  0  0
 47 56  1  1  0  0  0
 56 48  1  0  0  0  0
 57 51  2  0  0  0  0
 57 52  1  0  0  0  0
 57 54  1  0  0  0  0
 57 55  1  0  0  0  0
 58 14  1  0  0  0  0
 59 16  1  0  0  0  0
 60 20  1  0  0  0  0
 61 21  1  0  0  0  0
 62 22  1  0  0  0  0
 63 23  1  0  0  0  0
 64 40  1  0  0  0  0
 65 43  1  0  0  0  0
 47 66  1  1  0  0  0
M  CHG  2  49   1  52  -1
M  END
> <DATABASE_ID>
CHEM040120

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,40,43,47H,6-13,15,17-19,24-39,41-42,44-46H2,1-5H3/b16-14+,22-20+,23-21+,43-40+/t47-/m1/s1

> <INCHI_KEY>
SKUXUTQFIVWLNQ-HCBSKSROSA-N

> <FORMULA>
C48H90NO7P

> <MOLECULAR_WEIGHT>
824.222

> <EXACT_MASS>
823.64549124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.87781088404581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
10.977355370194918

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075588766

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
256.36140000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-18:1(9Z)/22:2(13Z,16Z))

$$$$