Mrv1572004261619152D          

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   22.2374   -3.3809    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   22.9519   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9493   -9.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0940   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -6.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
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 22 20  2  0  0  0  0
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 47  5  1  0  0  0  0
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 48 46  2  0  0  0  0
 51 41  1  0  0  0  0
 51 43  1  0  0  0  0
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 53 44  1  0  0  0  0
 54 45  1  0  0  0  0
 54 46  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56  8  1  0  0  0  0
 57 10  1  0  0  0  0
 58 14  1  0  0  0  0
 59 16  1  0  0  0  0
 60 20  1  0  0  0  0
 61 22  1  0  0  0  0
 62 25  1  0  0  0  0
 63 27  1  0  0  0  0
 64 38  1  0  0  0  0
 65 41  1  0  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM040058

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)OC(CO\C([H])=C(/[H])CCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,38,41,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b10-8+,16-14+,22-20+,27-25+,41-38+

> <INCHI_KEY>
YPAPIRJFGNBODV-FYQLZBIASA-N

> <FORMULA>
C46H84NO7P

> <MOLECULAR_WEIGHT>
794.152

> <EXACT_MASS>
793.598541047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.47734049830406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1E)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
9.726296383528254

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587824

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
248.27600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1E)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-18:0/20:4(8Z,11Z,14Z,17Z))

$$$$