PE(20:1(13Z)/22:0)
  Mrv1652303302022332D          

 58 57  0  0  0  0            999 V2000
   19.3840   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7089   -5.9136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0338   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0592   -5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3587   -5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1821   -6.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7342   -5.5239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3445   -4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1240   -6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4094   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0845   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7596   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4347   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2967   -6.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441   -4.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9300   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2159   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7876   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0735   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3594   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6453   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -5.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7535   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0394   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3252   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8970   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1829   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4688   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7546   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3264   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -6.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -6.6926    0.0000 C   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  5 15  1  0  0  0  0
  2 14  1  1  0  0  0
 36  6  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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  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  2  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 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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 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
M  END
> <DATABASE_ID>
CDB003267

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16,45H,3-13,15,17-44,48H2,1-2H3,(H,51,52)/b16-14-/t45-/m1/s1

> <INCHI_KEY>
XXYJTTWMDPJFCP-BPBQBXHUSA-N

> <FORMULA>
C47H92NO8P

> <MOLECULAR_WEIGHT>
830.226

> <EXACT_MASS>
829.656055924

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
104.9662177217059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.62

> <JCHEM_LOGP>
14.534680352470092

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
238.13050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(docosanoyloxy)-3-[(13Z)-icos-13-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB003267

> <GENERIC_NAME>
PE(20:1(13Z)/22:0)

$$$$