Mrv1572004261609402D          

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    2.9171   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499    2.5046    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
   18.6355    2.0921    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
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    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210    0.8546    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
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210    0.0296    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
   17.2065   -0.3829    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
   17.2065   -1.2079    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
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   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0631   -1.6204    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
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 14 12  1  0  0  0  0
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 24 21  1  0  0  0  0
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 27 25  1  0  0  0  0
 28 26  1  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
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 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 36  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 35  1  0  0  0  0
 43  3  1  0  0  0  0
 43  4  1  0  0  0  0
 43  5  1  0  0  0  0
 43 36  1  0  0  0  0
 44 42  2  0  0  0  0
 47 37  1  0  0  0  0
 47 41  1  0  0  0  0
 48 39  1  0  0  0  0
 48 42  1  0  0  0  0
 49 38  1  0  0  0  0
 50 40  1  0  0  0  0
 51 45  2  0  0  0  0
 51 46  1  0  0  0  0
 51 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 16  1  0  0  0  0
 53 18  1  0  0  0  0
 54 34  1  0  0  0  0
 55 37  1  0  0  0  0
M  CHG  2  43   1  46  -1
M  END
> <DATABASE_ID>
CHEM037415

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,34,37,41H,6-15,17,19-33,35-36,38-40H2,1-5H3/b18-16+,37-34+

> <INCHI_KEY>
QZDZCTPKRWPFFS-MIHHUNKKSA-N

> <FORMULA>
C42H82NO7P

> <MOLECULAR_WEIGHT>
744.092

> <EXACT_MASS>
743.582890982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.17156511095274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1E)-hexadec-1-en-1-yloxy]-3-[(11E)-octadec-11-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
9.033786693528256

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
226.52220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(1E)-hexadec-1-en-1-yloxy]-3-[(11E)-octadec-11-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:1(11Z)/P-16:0)

$$$$