Mrv1652303132023222D          

 55 54  0  0  1  0            999 V2000
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   17.3535  -11.5511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.7640  -11.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1746  -10.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2903  -11.1440    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.8832  -11.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8251  -10.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9955  -11.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389  -11.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5118  -11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262  -11.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9409  -11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6554  -11.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3701  -11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -11.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7992  -11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5137  -11.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2282  -11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2282  -10.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538  -12.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631  -12.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776  -12.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923  -12.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9854  -12.1902    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
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 13 16  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
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 32 33  1  0  0  0  0
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 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
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 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 54  2  0  0  0  0
 53  6  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
CDB006344

> <DATABASE_NAME>
CDB

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

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

> <INCHI_KEY>
KNQNJCODLDRFSM-HUESYALOSA-N

> <FORMULA>
C44H88NO8P

> <MOLECULAR_WEIGHT>
790.1452

> <EXACT_MASS>
789.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.73753457532902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.93

> <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>
234.26910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006344

> <GENERIC_NAME>
PC(14:0/22:0)

$$$$