PGP(18:2(9Z,12Z)/20:0)
  Mrv1652303302023592D          

 61 60  0  0  0  0            999 V2000
    2.7849    0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6715    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5071   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.3437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9275   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    0.6481    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.5557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    1.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0501    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4784    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3034    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0175    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7316    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4457    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1598    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8740    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3926   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5350   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2491   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9632   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6773   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3915   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1056   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8197   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.3903   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1044   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  6  0  0  0
  2  5  1  1  0  0  0
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 10  9  1  0  0  0  0
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 13  9  1  0  0  0  0
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 41  6  1  0  0  0  0
 13  8  1  0  0  0  0
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 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB004458

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H84O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,41-42,45H,3-11,13,15-17,19-20,22-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b14-12-,21-18-/t41-,42+/m0/s1

> <INCHI_KEY>
KHWXCJYITALZAQ-GTYZSVKASA-N

> <FORMULA>
C44H84O13P2

> <MOLECULAR_WEIGHT>
883.091

> <EXACT_MASS>
882.538716761

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.90388693959702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.88

> <JCHEM_LOGP>
12.757054164666666

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
236.02100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004458

> <GENERIC_NAME>
PGP(18:2(9Z,12Z)/20:0)

$$$$