Mrv1572004261611202D          

 64 63  0  0  1  0            999 V2000
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   23.9684   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0131   -7.7783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   19.6815   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5407   -3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6828   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -4.6993    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
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 24 23  2  0  0  0  0
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 30 27  1  0  0  0  0
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 32 30  1  0  0  0  0
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 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
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 43 42  1  0  0  0  0
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 46  4  1  0  0  0  0
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 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 51 41  1  0  0  0  0
 51 44  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 43 54  1  1  0  0  0
 54 45  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 14  1  0  0  0  0
 57 16  1  0  0  0  0
 58 20  1  0  0  0  0
 59 21  1  0  0  0  0
 60 23  1  0  0  0  0
 61 24  1  0  0  0  0
 62 26  1  0  0  0  0
 63 28  1  0  0  0  0
 43 64  1  1  0  0  0
M  CHG  2  46   1  50  -1
M  END
> <DATABASE_ID>
CHEM037945

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-27-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,26,28,43H,6-13,15,17-19,22,25,27,29-42H2,1-5H3/b16-14+,21-20+,24-23+,28-26+/t43-/m1/s1

> <INCHI_KEY>
LQQPLTOJFHDGGJ-HSODIPRTSA-N

> <FORMULA>
C45H82NO8P

> <MOLECULAR_WEIGHT>
796.124

> <EXACT_MASS>
795.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.00062291921236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
8.888953077528255

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269899

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
243.33650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(22:4(7Z,10Z,13Z,16Z)/15:0)

$$$$