Mrv0541 02251208242D          

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  3  2  1  0  0  0  0
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  7  9  2  0  0  0  0
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 51 50  1  0  0  0  0
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 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
CHEM041235

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h15,17,21,25,29,31,45H,6-14,16,18-20,22-24,26-28,30,32-44H2,1-5H3/b17-15-,25-21-,31-29-/t45-/m1/s1

> <INCHI_KEY>
XHKFHCCQLHPBPZ-WKDUQDSSSA-N

> <FORMULA>
C46H88NO7P

> <MOLECULAR_WEIGHT>
798.1672

> <EXACT_MASS>
797.629840687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.96067056371797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
10.07623899519492

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855060747924564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001337992601

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
247.06630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(icosyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(o-20:0/18:3(6Z,9Z,12Z))

$$$$