Mrv1652303302020122D          

 59 58  0  0  1  0            999 V2000
   21.5781   -3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9030   -3.5883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2278   -3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2532   -3.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5527   -3.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3761   -4.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9283   -3.1985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5386   -2.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3181   -3.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6035   -2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2785   -3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9537   -2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6288   -3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4908   -4.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2666   -2.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5300   -2.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3416   -2.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2645   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4079   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1223   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8369   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2659   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9803   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6948   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4093   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1237   -3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8382   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8382   -2.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6589   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3734   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0879   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5169   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9459   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6603   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3748   -4.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0893   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8038   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5183   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2327   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6617   -5.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067   -3.1366    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7468   -3.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3713   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421   -3.8767    0.0000 O   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
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
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 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
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 33 32  1  0  0  0  0
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  5 35  1  0  0  0  0
 38 37  1  0  0  0  0
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  6 54  1  0  0  0  0
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 59 56  1  0  0  0  0
 15 56  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB001236

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,39-40,43H,3-11,13,15-17,19,21-23,25,27-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b14-12-,20-18-,26-24-/t39-,40+/m0/s1

> <INCHI_KEY>
RWWHGWAGIKRTIZ-MUJLYBRFSA-N

> <FORMULA>
C42H78O13P2

> <MOLECULAR_WEIGHT>
853.0084

> <EXACT_MASS>
852.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.72016183480669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
11.505995178

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989314

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964151186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
227.93560000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001236

> <GENERIC_NAME>
PGP(18:0/18:3(6Z,9Z,12Z))

$$$$