Mrv1572004261619042D          

 58 57  0  0  1  0            999 V2000
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    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7144  -14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7144  -13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999  -12.9493    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
   20.9999  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5710   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1421   -7.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8565   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -3.9039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   18.1421   -7.9993    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
   18.1421   -6.3493    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
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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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 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
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 35 33  1  0  0  0  0
 37 34  2  0  0  0  0
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 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 39  1  0  0  0  0
 48 38  1  0  0  0  0
 49 40  1  0  0  0  0
 41 50  1  1  0  0  0
 50 42  1  0  0  0  0
 51 45  2  0  0  0  0
 51 46  1  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 14  1  0  0  0  0
 53 16  1  0  0  0  0
 54 20  1  0  0  0  0
 55 22  1  0  0  0  0
 56 34  1  0  0  0  0
 57 37  1  0  0  0  0
 41 58  1  1  0  0  0
M  CHG  2  43   1  46  -1
M  END
> <DATABASE_ID>
CHEM040019

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,34,37,41H,6-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b16-14+,22-20+,37-34+/t41-/m1/s1

> <INCHI_KEY>
QLEHHUPUHJPURI-HVEDHDJXSA-N

> <FORMULA>
C42H80NO7P

> <MOLECULAR_WEIGHT>
742.076

> <EXACT_MASS>
741.567240918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.10913283406201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
8.67186503686159

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
227.63880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-16:0/18:2(9Z,12Z))

$$$$