Mrv1572004261610032D          

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   21.7144  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144  -10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8565   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842  -10.0322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   14.8717   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4276   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -5.9368    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  2  0  0  0  0
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 12 10  1  0  0  0  0
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 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
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 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 37 34  2  0  0  0  0
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 41 39  1  0  0  0  0
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 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  8  1  0  0  0  0
 53 10  1  0  0  0  0
 54 14  1  0  0  0  0
 55 16  1  0  0  0  0
 56 20  1  0  0  0  0
 57 22  1  0  0  0  0
 58 34  1  0  0  0  0
 59 37  1  0  0  0  0
M  CHG  2  43   1  46  -1
M  END
> <DATABASE_ID>
CHEM037545

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO7P/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/h8,10,14,16,20,22,34,37,41H,6-7,9,11-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b10-8+,16-14+,22-20+,37-34+

> <INCHI_KEY>
YPDGITFWYDXHDP-OUEHULSDSA-N

> <FORMULA>
C42H78NO7P

> <MOLECULAR_WEIGHT>
740.06

> <EXACT_MASS>
739.551590854

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.06092523900845

> <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-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
8.30994338019492

> <ALOGPS_LOGS>
-7.36

> <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>
228.75540000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(1E)-hexadec-1-en-1-yloxy]-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:3(9Z,12Z,15Z)/P-16:0)

$$$$