Mrv1572004261611272D          

 66 65  0  0  1  0            999 V2000
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    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8098   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6664   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3796   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -8.9052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.5230   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8401   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -8.3013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.8085   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -7.4763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387   -2.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -3.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3809   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -3.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.8263    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
 15 13  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 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
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 28 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  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
 40 39  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 37  1  0  0  0  0
 45 38  1  0  0  0  0
 46  3  1  0  0  0  0
 46  4  1  0  0  0  0
 46  5  1  0  0  0  0
 46 39  1  0  0  0  0
 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
 64 31  1  0  0  0  0
 65 33  1  0  0  0  0
 43 66  1  1  0  0  0
M  CHG  2  46   1  50  -1
M  END
> <DATABASE_ID>
CHEM037978

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80NO8P/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/h14,16,20-21,23-24,26,28,31,33,43H,6-13,15,17-19,22,25,27,29-30,32,34-42H2,1-5H3/b16-14+,21-20+,24-23+,28-26+,33-31+/t43-/m1/s1

> <INCHI_KEY>
UGZGMYSUUFRYLK-DPJMDJECSA-N

> <FORMULA>
C45H80NO8P

> <MOLECULAR_WEIGHT>
794.108

> <EXACT_MASS>
793.562155538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.047108169619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
8.52703142086159

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064425017

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745888111558158

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
244.45310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/15:0)

$$$$