Mrv1652303302019562D          

 55 54  0  0  1  0            999 V2000
   12.4400  -12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835  -10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105  -11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4400  -11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7256  -11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7256  -10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111  -10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2940   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1349   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980  -10.3342    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1349   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -9.7302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4204   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -7.2552    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  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
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  4  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  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
 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>
CDB001000

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO8P/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/h20-21,42H,6-19,22-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
MZZHKIPFYPOYKP-HUESYALOSA-N

> <FORMULA>
C44H86NO8P

> <MOLECULAR_WEIGHT>
788.1293

> <EXACT_MASS>
787.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.3854562255025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icos-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
9.53014938252825

> <ALOGPS_LOGS>
-7.64

> <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>
235.38569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-(icos-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001000

> <GENERIC_NAME>
PC(16:0/20:1(11Z))

$$$$