Mrv1572004261612002D          

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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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 22 20  2  0  0  0  0
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 49 47  1  0  0  0  0
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 50 43  1  0  0  0  0
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 51  4  1  0  0  0  0
 51  5  1  0  0  0  0
 51 44  1  0  0  0  0
 52 50  2  0  0  0  0
 55 45  1  0  0  0  0
 55 49  1  0  0  0  0
 56 47  1  0  0  0  0
 56 50  1  0  0  0  0
 57 46  1  0  0  0  0
 58 48  1  0  0  0  0
 59 53  2  0  0  0  0
 59 54  1  0  0  0  0
 59 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 20  1  0  0  0  0
 61 21  1  0  0  0  0
 62 22  1  0  0  0  0
 63 23  1  0  0  0  0
 64 42  1  0  0  0  0
 65 45  1  0  0  0  0
M  CHG  2  51   1  54  -1
M  END
> <DATABASE_ID>
CHEM038140

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h20-23,42,45,49H,6-19,24-41,43-44,46-48H2,1-5H3/b22-20+,23-21+,45-42+

> <INCHI_KEY>
ZLQCRABYIDJNLT-PPEKTHQYSA-N

> <FORMULA>
C50H96NO7P

> <MOLECULAR_WEIGHT>
854.292

> <EXACT_MASS>
853.692441433

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
110.36205689053754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-3-[(15E)-tetracos-15-enoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
12.22841435686159

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
264.44679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl[2-({2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-3-[(15E)-tetracos-15-enoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(24:1(15Z)/P-18:1(9Z))

$$$$