PG(18:2(9Z,12Z)/20:1(13Z))
  Mrv1652303312000012D          

 57 56  0  0  0  0            999 V2000
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   13.3621  -24.5487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.9498  -25.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2973  -23.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8690  -24.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1549  -24.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4408  -24.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266  -24.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125  -24.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984  -24.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843  -24.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593  -24.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452  -24.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310  -24.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060  -24.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919  -24.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778  -24.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637  -24.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504  -24.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646  -24.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1208  -25.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1208  -26.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2643  -25.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501  -25.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2654  -25.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  6  0  0  0
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  9  7  1  0  0  0  0
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  2 14  1  1  0  0  0
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 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
  5 18  1  0  0  0  0
 37  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB004488

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12-15,18,21,41-42,45-46H,3-11,16-17,19-20,22-40H2,1-2H3,(H,49,50)/b14-12-,15-13-,21-18-/t41-,42+/m0/s1

> <INCHI_KEY>
NSBCJMODHODVEN-OUHBDKLJSA-N

> <FORMULA>
C44H81O10P

> <MOLECULAR_WEIGHT>
801.096

> <EXACT_MASS>
800.556735806

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.34200675696994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
12.518698539333334

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
226.26470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004488

> <GENERIC_NAME>
PG(18:2(9Z,12Z)/20:1(13Z))

$$$$