Mrv1572004261609362D          

 61 60  0  0  1  0            999 V2000
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    7.5789    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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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 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39 38  1  0  0  0  0
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 43 36  1  0  0  0  0
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 45  3  1  0  0  0  0
 45  4  1  0  0  0  0
 45  5  1  0  0  0  0
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 46 43  2  0  0  0  0
 47 44  2  0  0  0  0
 50 40  1  0  0  0  0
 50 43  1  0  0  0  0
 51 39  1  0  0  0  0
 52 41  1  0  0  0  0
 42 53  1  1  0  0  0
 53 44  1  0  0  0  0
 54 48  2  0  0  0  0
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 55 15  1  0  0  0  0
 56 16  1  0  0  0  0
 57 17  1  0  0  0  0
 58 18  1  0  0  0  0
 59 21  1  0  0  0  0
 60 23  1  0  0  0  0
 42 61  1  1  0  0  0
M  CHG  2  45   1  49  -1
M  END
> <DATABASE_ID>
CHEM037394

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,42H,6-14,19-20,22,24-41H2,1-5H3/b17-15+,18-16+,23-21+/t42-/m1/s1

> <INCHI_KEY>
YBNAKFLXDDROCX-LRKAYVASSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.113

> <EXACT_MASS>
783.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.66405758146209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
8.806306069194918

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
237.61890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:1(11Z)/18:2(9Z,12Z))

$$$$