Mrv1652303302020092D          

 55 54  0  0  1  0            999 V2000
    9.7665   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945   -2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    3.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    4.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    4.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    5.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6436    7.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    7.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    7.7810    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    8.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    7.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    8.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    8.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4453    9.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    9.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    6.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    7.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    8.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    8.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    9.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    9.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208    7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    7.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    6.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    5.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    4.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    6.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    7.8548    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
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  9 10  2  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 30 32  1  0  0  0  0
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 51 52  1  0  0  0  0
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 22 54  1  1  0  0  0
 30 55  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB001187

> <DATABASE_NAME>
CDB

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

> <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/h6,8,11-14,17-20,23,25,39-40,43-44H,3-5,7,9-10,15-16,21-22,24,26-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1

> <INCHI_KEY>
DNEIBWIGGRQBMO-IOLBBIBUSA-N

> <FORMULA>
C42H71O10P

> <MOLECULAR_WEIGHT>
766.9809

> <EXACT_MASS>
766.478485004

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
89.35710601324446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(octadeca-6,9,12-trienoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.32

> <JCHEM_LOGP>
10.543796239333334

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908382

> <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>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-(octadeca-6,9,12-trienoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001187

> <GENERIC_NAME>
PG(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))

$$$$