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

 55 54  0  0  0  0            999 V2000
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    0.2414   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4420    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1549    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6941    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1223    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8364    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2647    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9788    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7518   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3224   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4647   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1789   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8930   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  1  5  1  6  0  0  0
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  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 33  5  1  0  0  0  0
  9  7  1  0  0  0  0
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 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB003271

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16,43H,3-13,15,17-42H2,1-2H3,(H2,48,49,50)/b16-14-/t43-/m1/s1

> <INCHI_KEY>
OFMINMDLKSFPNE-LKEIBTGGSA-N

> <FORMULA>
C45H87O8P

> <MOLECULAR_WEIGHT>
787.157

> <EXACT_MASS>
786.613856759

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
100.56853816419397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.99

> <JCHEM_LOGP>
15.963292743999999

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
225.6984

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB003271

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

$$$$