Mrv1572004261609222D          

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 51 39  1  0  0  0  0
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 42 53  1  6  0  0  0
 53 44  1  0  0  0  0
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 54 51  1  0  0  0  0
 54 52  1  0  0  0  0
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 59 20  1  0  0  0  0
 60 21  1  0  0  0  0
 61 23  1  0  0  0  0
 62 25  1  0  0  0  0
 42 63  1  6  0  0  0
M  CHG  2  45   1  49  -1
M  END
> <DATABASE_ID>
CHEM037305

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,42H,6-7,9,11-13,15,17-19,22,24,26-41H2,1-5H3/b10-8+,16-14+,21-20+,25-23+/t42-/m1/s1

> <INCHI_KEY>
JAVWFBAAZSHHAD-JQQBZAOGSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.097

> <EXACT_MASS>
781.562155538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.41687886303232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.42

> <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>
111.19000000000001

> <JCHEM_REFRACTIVITY>
238.73550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(16:0/20:4(8Z,11Z,14Z,17Z))

$$$$