Mrv1572004261609222D          

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 54 52  1  0  0  0  0
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 59 20  1  0  0  0  0
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 62 25  1  0  0  0  0
 63 29  1  0  0  0  0
 64 31  1  0  0  0  0
 42 65  1  6  0  0  0
M  CHG  2  45   1  49  -1
M  END
> <DATABASE_ID>
CHEM037306

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO8P/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/h8,10,14,16,20-21,23,25,29,31,42H,6-7,9,11-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b10-8+,16-14+,21-20+,25-23+,31-29+/t42-/m1/s1

> <INCHI_KEY>
KLTHQSWIRFFBRI-RCHKBZDMSA-N

> <FORMULA>
C44H78NO8P

> <MOLECULAR_WEIGHT>
780.081

> <EXACT_MASS>
779.546505474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
94.04732851356593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
8.082462755861588

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467006

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
239.85210000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$