Mrv1652303302019592D          

 57 56  0  0  1  0            999 V2000
   11.2480   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2980  -10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7269   -9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249  -10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8204   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5349   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9638   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5362   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8243   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5999   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3953   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124   -9.9217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.3953   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -9.3177    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.6809   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3624   -8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -8.4927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664   -6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
 12 10  1  0  0  0  0
 11 13  1  4  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 17 19  1  4  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 25 23  1  0  0  0  0
 24 26  1  4  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 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
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 40  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 48 45  2  0  0  0  0
 49 46  2  0  0  0  0
 52 42  1  0  0  0  0
 52 45  1  0  0  0  0
 53 41  1  0  0  0  0
 54 43  1  0  0  0  0
 44 55  1  1  0  0  0
 55 46  1  0  0  0  0
 56 50  2  0  0  0  0
 56 51  1  0  0  0  0
 56 53  1  0  0  0  0
 56 54  1  0  0  0  0
 44 57  1  1  0  0  0
M  CHG  2  47   1  51  -1
M  END
> <DATABASE_ID>
CDB001038

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,44H,6-8,10,12-14,16,18-20,22-23,25-43H2,1-5H3/t44-/m1/s1

> <INCHI_KEY>
CFHMUBPSPSTZCR-USYZEHPZSA-N

> <FORMULA>
C46H86NO8P

> <MOLECULAR_WEIGHT>
812.1507

> <EXACT_MASS>
811.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.30508311372901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
9.695443399194918

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
246.8209

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001038

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/20:0)

$$$$