Mrv1652303302019562D          

 55 54  0  0  1  0            999 V2000
   17.7815  -12.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0762  -12.6497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3711  -12.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4866  -12.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6659  -12.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0762  -13.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1918  -12.2426    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5990  -12.9478    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.7847  -11.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8969  -11.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6021  -12.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3073  -11.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0125  -12.2426    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.6053  -12.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6651  -11.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7177  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489  -12.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778  -12.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067  -12.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2357  -12.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9501  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6646  -12.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0936  -12.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8080  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5225  -12.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2370  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514  -12.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514  -11.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2170  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9315  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6459  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3604  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0749  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5039  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2184  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9328  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6473  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3618  -13.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3618  -14.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9242  -13.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
CDB000999

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
HVPURDWMANOTFO-HUESYALOSA-N

> <FORMULA>
C44H88NO8P

> <MOLECULAR_WEIGHT>
790.1452

> <EXACT_MASS>
789.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.78154754489255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
9.89207103919492

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
234.26910000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000999

> <GENERIC_NAME>
PC(16:0/20:0)

$$$$