Mrv1652303302020002D          

 60 59  0  0  1  0            999 V2000
    6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    6.5112    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9631    6.5112    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.3131    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    4.0362    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.2967    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1217    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  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  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  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
 39 38  1  4  0  0  0
 39 40  2  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
 25 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
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
M  CHG  2  52  -1  57   1
M  END
> <DATABASE_ID>
CDB001048

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,48H,6-19,24-47H2,1-5H3/t48-/m1/s1

> <INCHI_KEY>
MUFCWCXVLIXBJC-QSCHNALKSA-N

> <FORMULA>
C50H96NO8P

> <MOLECULAR_WEIGHT>
870.2729

> <EXACT_MASS>
869.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
109.95245908162477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icos-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
11.835639715861586

> <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>
111.19000000000001

> <JCHEM_REFRACTIVITY>
264.10830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(icos-11-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001048

> <GENERIC_NAME>
PC(20:1(11Z)/22:1(13Z))

$$$$