Mrv1652303302019542D          

 49 48  0  0  1  0            999 V2000
   38.3979    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3979    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6835    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6835    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9690    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9690    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8204    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5349    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545    4.7802    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    5.1927    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
   35.5400    6.0177    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
   34.8256    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
   23.3940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3953    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3953    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  4  0  0  0
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 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
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 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
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 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 41 39  1  0  0  0  0
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 42 37  1  0  0  0  0
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 47 42  1  0  0  0  0
 41 48  1  6  0  0  0
 48 43  1  0  0  0  0
 41 49  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000959

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,41,44H,3-16,18,20-40H2,1-2H3/t41-/m0/s1

> <INCHI_KEY>
SNTJOBLGSNXKNJ-RWYGWLOXSA-N

> <FORMULA>
C43H82O5

> <MOLECULAR_WEIGHT>
679.1082

> <EXACT_MASS>
678.616225734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.54287345402436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl icos-11-enoate

> <ALOGPS_LOGP>
10.65

> <JCHEM_LOGP>
15.19772144533333

> <ALOGPS_LOGS>
-7.66

> <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>
205.62350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000959

> <GENERIC_NAME>
DG(20:1(11Z)/20:0/0:0)

$$$$