Mrv1572004261610322D          

 67 66  0  0  1  0            999 V2000
   27.2091   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4947    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7802   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0657    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3512   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6368    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -6.3493    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.0631   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -5.7454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -4.9204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789    0.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   -1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -3.2704    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
 16 14  1  0  0  0  0
 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 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  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  2  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 42  1  0  0  0  0
 46 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 40  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 47  2  0  0  0  0
 51 48  2  0  0  0  0
 54 44  1  0  0  0  0
 54 47  1  0  0  0  0
 55 43  1  0  0  0  0
 56 45  1  0  0  0  0
 46 57  1  1  0  0  0
 57 48  1  0  0  0  0
 58 52  2  0  0  0  0
 58 53  1  0  0  0  0
 58 55  1  0  0  0  0
 58 56  1  0  0  0  0
 59 20  1  0  0  0  0
 60 21  1  0  0  0  0
 61 22  1  0  0  0  0
 62 23  1  0  0  0  0
 63 26  1  0  0  0  0
 64 28  1  0  0  0  0
 65 32  1  0  0  0  0
 66 34  1  0  0  0  0
 46 67  1  1  0  0  0
M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
CHEM037694

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,26,28,32,34,46H,6-19,24-25,27,29-31,33,35-45H2,1-5H3/b22-20+,23-21+,28-26+,34-32+/t46-/m1/s1

> <INCHI_KEY>
LUPUCKHJOGTAAZ-KRCUSCBCSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.205

> <EXACT_MASS>
837.624755796

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
104.23160903984387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11E)-icos-11-enoyloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
257.13950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(11E)-icos-11-enoyloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(20:3(5Z,8Z,11Z)/20:1(11Z))

$$$$