Mrv1652303302019512D          

 47 46  0  0  1  0            999 V2000
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   37.6835   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9690   -3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8204   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5349   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9638   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5362   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8243   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8230   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3953   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6809   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664   -6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 15 13  1  0  0  0  0
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 35 33  1  0  0  0  0
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 39 47  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000915

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39,42H,3-11,13,15-17,19-20,22-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
ZNOIOLWTHOFTSX-KDXMTYKHSA-N

> <FORMULA>
C41H76O5

> <MOLECULAR_WEIGHT>
649.0391

> <EXACT_MASS>
648.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.71196207729079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12-dienoyloxy)propan-2-yl icosanoate

> <ALOGPS_LOGP>
10.49

> <JCHEM_LOGP>
13.946662458666664

> <ALOGPS_LOGS>
-7.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
197.53810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12-dienoyloxy)propan-2-yl icosanoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000915

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

$$$$