Mrv1652303302020092D          

 55 54  0  0  1  0            999 V2000
    3.8467   -7.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -6.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -5.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483   -5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705   -5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228   -4.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879   -1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8371    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6593    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0117    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5418    1.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339    0.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1862    1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0085    1.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4783    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3005    1.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7703    0.5062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0922    0.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4485    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2402   -0.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0624   -0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5322   -0.7823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1798   -1.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3544   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8242   -1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3608    2.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1830    2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6529    1.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354    3.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3576    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5322    4.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8846    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7068    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0592    5.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8814    5.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3512    5.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1734    5.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5258    5.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3480    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7004    6.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5226    6.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8750    7.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6972    7.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0495    8.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8307    1.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100   -0.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
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 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
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 32 33  1  0  0  0  0
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 51 52  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB001186

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,39-40,43-44H,3-10,15-16,21-22,27-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1

> <INCHI_KEY>
CRMBDNVWTUGBMN-IOLBBIBUSA-N

> <FORMULA>
C42H71O10P

> <MOLECULAR_WEIGHT>
766.9809

> <EXACT_MASS>
766.478485004

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.80287003430774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis(octadeca-6,9,12-trienoyloxy)propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
7.36

> <JCHEM_LOGP>
10.543796239333334

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890773777190836

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
220.41250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadeca-6,9,12-trienoyloxy)propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001186

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

$$$$