Mrv1652303302019592D          

 55 54  0  0  1  0            999 V2000
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    9.4499   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    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
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  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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 21 19  1  0  0  0  0
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 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 28 30  1  4  0  0  0
 29 31  1  4  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
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 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
 42 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 45  3  1  0  0  0  0
 45  4  1  0  0  0  0
 45  5  1  0  0  0  0
 45 38  1  0  0  0  0
 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  6  0  0  0
 53 44  1  0  0  0  0
 54 48  2  0  0  0  0
 54 49  1  0  0  0  0
 54 51  1  0  0  0  0
 54 52  1  0  0  0  0
 42 55  1  6  0  0  0
M  CHG  2  45   1  49  -1
M  END
> <DATABASE_ID>
CDB001032

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCC=CCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO8P/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/h14-17,20-23,26-29,42H,6-13,18-19,24-25,30-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
YNQXQNOLOMVDLG-HUESYALOSA-N

> <FORMULA>
C44H76NO8P

> <MOLECULAR_WEIGHT>
778.0499

> <EXACT_MASS>
777.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.37213354773348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
7.7205410991949215

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469093

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744161193855837

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
240.96869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001032

> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))

$$$$