Mrv1572004261611122D          

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  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
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  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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 18 16  1  0  0  0  0
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 23 21  1  0  0  0  0
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 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
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 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
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 47 46  1  0  0  0  0
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 49  4  1  0  0  0  0
 49  5  1  0  0  0  0
 49 42  1  0  0  0  0
 50 48  2  0  0  0  0
 53 43  1  0  0  0  0
 53 47  1  0  0  0  0
 54 45  1  0  0  0  0
 54 48  1  0  0  0  0
 55 44  1  0  0  0  0
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 57 51  2  0  0  0  0
 57 52  1  0  0  0  0
 57 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 20  1  0  0  0  0
 59 22  1  0  0  0  0
 60 40  1  0  0  0  0
 61 43  1  0  0  0  0
M  CHG  2  49   1  52  -1
M  END
> <DATABASE_ID>
CHEM037907

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h20,22,40,43,47H,6-19,21,23-39,41-42,44-46H2,1-5H3/b22-20+,43-40+

> <INCHI_KEY>
WQHDLBOZNGAUKM-QVVRZVNESA-N

> <FORMULA>
C48H94NO7P

> <MOLECULAR_WEIGHT>
828.254

> <EXACT_MASS>
827.676791369

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
107.12797286419155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(13E)-docos-13-enoyloxy]-2-[(1E)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
11.701198683528254

> <ALOGPS_LOGS>
-7.58

> <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>
254.12820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({3-[(13E)-docos-13-enoyloxy]-2-[(1E)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(22:1(13Z)/P-18:0)

$$$$